Crystallography Open Database

Information card for entry 4104003

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Structure parameters

Formula	C14 H10 N2 O4
Calculated formula	C14 H8 N2 O4
SMILES	C1(=O)C(=O)C(=O)C1=O.c1cc(c2ccncc2)ccn1
Title of publication	Temperature- and Pressure-Induced Proton Transfer in the 1:1 Adduct Formed between Squaric Acid and 4,4'-Bipyridine
Authors of publication	David M. S. Martins; Derek S. Middlemiss; Colin R. Pulham; Chick C. Wilson; Mark T. Weller; Paul F. Henry; Norman Shankland; Kenneth Shankland; William G. Marshall; Richard M. Ibberson; Kevin Knight; Stephen Moggach; Michela Brunelli; Carole A. Morrison
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3884 - 3893
a	12.359 ± 0.008 Å
b	11.287 ± 0.007 Å
c	9.061 ± 0.006 Å
α	90°
β	109.139 ± 0.01°
γ	90°
Cell volume	1194.1 ± 1.3 Å³
Cell temperature	453 K
Ambient diffraction temperature	453 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for all reflections	0.1841
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.0152
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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