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Cambridge Structural Database (CSD)

Online

Inhalt :: Content

Weltweit führende und umfassendste Datenbank mit über 1,4 Millionen Einträgen zu 3D-Kristallstrukturen von organischen und metallorganischen Verbindungen. Die Datenbank speichert Daten, die hauptsächlich durch Röntgenstrukturanalyse (X-ray diffraction), aber auch durch Neutronen- oder Elektronenbeugung gewonnen wurden. Jeder Eintrag liefert präzise Informationen über 3D-Atomkoordinaten, chemische Konnektivität, physikalische Eigenschaften (häufig auch Angaben zu Kristallfarben, Kristallformen, Schmelzpunkten oder Polymorphie. Enthalten sind auch bibliografische Daten darüber, wer die Struktur wann und in welcher wissenschaftlichen Zeitschrift veröffentlicht hat.

CSD besteht aus den Komponenten ConQuest (Retrieval-Software), Mercury (Struktur-Visualisierung in 3D), Mogul (molekulare Geometrie), IsoStar (Datenbank intermolekularer Wechselwirkung), VISTA (numerische Analyse) u.a.

Verlag :: Publisher

Cambridge Crystallographic Data Centre (CCDC)

Preis :: Price

Preise auf Anfrage / Prices on request

Das Angebot richtet sich nicht an Verbraucher i. S. d. § 13 BGB und Letztverbraucher i. S. d. PAngV.

Bestellnummer bei digento :: digento order number

107941

Verlagsinformation :: Publisher's information

The Comprehensive Repository of Validated and Curated Small Molecule Organic and Metal-organic Crystal Structures

Established in 1965 with historical structures dating back to the 1920s, the Cambridge Structural Database (CSD) is the world’s largest curated repository of experimental crystal structures. It contains over 1.4 million accurate 3D structures derived from X-ray, neutron, and electron diffraction analyses. The database is used by researchers across the pharmaceutical, agrochemical, and fine chemicals industries to predict and guide future discoveries.

Fully discoverable and accessible, the CSD is an essential trusted scientific resource giving big-data insights using powerful algorithms for molecular analysis. A CoreTrustSeal certified data repository.

Features

• Validated chemical representation
  Fully discoverable and trusted, the experimental data is further curated to include data from additional sources - for example common names, bioactivity, natural source, cross-reference to other enantiomers or racemates or polymorphs. This additional data allows easy grouping further enhancing discoverability and value as a knowledge base. Disordered structures are clearly represented owing to CCDC curation.
  
  
• Accessible data at your fingertips in one place with one subscription
  Saving hours searching individual papers, the CSD provides easy access to every crystal structure from across the literature - and some not in the literature - in one place - at your fingertips. Multiple journal and publisher subscriptions are no longer required.
  
  
• Fully empirical
  Real world data brings trusted data insights and science to life for teaching.
  
  
• Greater than the sum of its parts
  The data from a collection of 1.4M+ structures can be compared, analysed and grouped to show common themes, trends and guides for further analysis and experimentation. Almost infinitely more valuable than the individual structures in isolation.
  
  
• Interoperable and re-usable
  All electronically deposited structures have their own DOI which helps for FAIR principles of interoperability and re-use of data.
  
  
• Search and extract knowledge
  CCDC software enables scientists to work with the CSD structural data to extract new insights. This includes public and proprietary, experimental and predicted data.
  
  
• Target searches to structures of interest
  Pre-calculated subsets of the CSD for specialist areas of chemistry that allow researchers to target searches to structures of interest.

Easy and Convenient Access to the Wealth of Structural Knowledge in the Cambridge Structural Database

WebCSD provides online access to the crystal structures in the CSD, allowing users to search for a specific structure and also find the context of the structure in relation to its originality and/or comparison to other known molecules. Original deposited data can be obtained and exported for further analysis.

Gain big-data insights with multiple search options including substructure, reference, unit cell, and text terms including known polymorphs. For more advanced searches, including 3D, context, and criteria mapping, see ConQuest.

Features

• Ease of access
  Online searching with no installation required.
  
  
• Obtain the deposited data
  Obtain original deposited data and export results for further analysis.
  
  
• Chemical substructure search
  Search from a 2D molecular sketch including chemical constraints such as charge, hybridization state, and cyclicity.
  
  
• Wide range of text and numeric database search options
  Locate structures based on compound name, formula, elemental composition, literature reference and experimental details.