Crystallography Open Database

Information card for entry 7225094

Preview

Coordinates	7225094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 Br N2 Na O3
Calculated formula	C4 H4 Br N2 Na O3
SMILES	C1(=O)NC(=O)CC(=O)N1.[Br-].[Na+]
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	14.1395 ± 0.0006 Å
b	7.374 ± 0.0003 Å
c	13.9831 ± 0.0006 Å
α	90°
β	102.141 ± 0.002°
γ	90°
Cell volume	1425.33 ± 0.1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor R(I) for significantly intense reflections	0.0649
Goodness-of-fit parameter for all reflections	8.84972
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185220 (current)	2016-08-07	cif/ Updating files of 7225093, 7225094, 7225095 Original log message: Adding full bibliography for 7225093--7225095.cif.	7225094.cif
182576	2016-05-05	cif/ Adding structures of 7225093, 7225094, 7225095 via cif-deposit CGI script.	7225094.cif