Published on 01 January 2016

Sixth CCDC Blind Test: Calculated Crystal Structures

De Jong, Daniël T.;Van Den Ende, Joost;De Gelder, René;De Klerk, Niek J. J.;Bylsma, Rita;De Wijs, Gilles A.;Meekes, Hugo;Cuppen, Herma M.

Description

A set of calculated crystal structures for target XXIII in the CCDC's sixth blind test of organic crystal-structure prediction methods, corresponding to list 2 of submission 7. These structures are freely available from the CCDC and include 3D coordinates, cell parameters and space group.

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Metrics

Dataset Index

0.3

FAIR Score

13%

Citations

Mentions

Metrics Over Time

Publication Details

DOI

10.5517/ccdc.6bt.s07.xxiii.l2

Publisher

Cambridge Crystallographic Data Centre

Assigned Domain

Subfield

Materials Chemistry

Field

Materials Science

Domain

Physical Sciences

Confidence Score

57%

Source

Open Alex

Keywords

Calculated Crystal StructureCalculated 3D CoordinatesCrystal SystemSpace GroupCell Parameters

Normalization Factors

13.46

CTw

1.00

MTw

1.00