Crystallography Open Database

Information card for entry 7225095

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Structure parameters

Formula	C4 H4 Br0.5 N2 O3 Rb0.5
Calculated formula	C4 H4 Br0.5 N2 O3 Rb0.5
Title of publication	From isomorphous to “anisomorphous” ionic co-crystals of barbituric acid upon dehydration and return
Authors of publication	Maini, L.; Braga, D.; Grepioni, F.; Lampronti, G. I.; Gaglioti, K.; Gobetto, R.; Chierotti, M. R.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	4651
a	8.2776 ± 0.0004 Å
b	21.885 ± 0.003 Å
c	7.16 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1297.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0501
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225095.cif
185220	2016-08-07	cif/ Updating files of 7225093, 7225094, 7225095 Original log message: Adding full bibliography for 7225093--7225095.cif.	7225095.cif
182576	2016-05-05	cif/ Adding structures of 7225093, 7225094, 7225095 via cif-deposit CGI script.	7225095.cif