The Cambridge Structural Database.
The Cambridge Structural Database.
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DOI：
10.1107/s2052520616003954
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发表时间：
2016-04
期刊：
影响因子：
--
通讯作者：
Ward SC
中科院分区：
文献类型：
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作者：
Groom CR;Bruno IJ;Lightfoot MP;Ward SC
本文是描述剑桥结构数据库 (CSD)（世界小分子晶体结构存储库）的创建、维护、信息内容和可用性的权威文章。剑桥结构数据库 (CSD) 包含所有已发表的有机和金属有机小分子晶体结构的完整记录。该数据库已运行 50 多年，并且仍然是跨学科共享结构化学数据和知识的主要手段。除了公开支持科学文章的结构外，它还包括许多直接作为 CSD Communications 发布的结构。所有结构在输入数据库之前均经过计算并由结构化学专家编辑进行处理。该处理的一个关键组成部分是将所研究的结构的化学特性与实验数据可靠地关联起来。这一重要步骤有助于确保数据可被广泛发现并易于重用。通过选择性地纳入额外的实验数据，内容进一步丰富。任何人都可以通过免费的 CSD 社区网络服务参与参赛。由 CCDC 开发和维护的链接服务与标准标识符的使用相结合，有助于从其他资源中发现。还可以通过 CCDC 和第三方软件应用程序以及应用程序编程接口访问数据。
This paper is the definitive article describing the creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world’s repository of small molecule crystal structures. The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.