Crystallography Open Database

Information card for entry 7112886

Preview

Coordinates	7112886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H8 Br N2 O5 Rb
Calculated formula	C4 H8 Br N2 O5 Rb
SMILES	C1(=O)NC(=O)CC(N1)=O.[Rb+].O.[Br-].O
Title of publication	From unexpected reactions to a new family of ionic co-crystals: the case of barbituric acid with alkali bromides and caesium iodide.
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Prosperi, Susanna; Gobetto, Roberto; Chierotti, Michele R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7715 - 7717
a	7.223 ± 0.002 Å
b	8.327 ± 0.001 Å
c	17.384 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1045.6 ± 0.4 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	0.0545
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112886.cif
112140	2014-04-30	cif/ Adding structures of 7112881, 7112882, 7112883, 7112884, 7112885, 7112886 via cif-deposit CGI script.	7112886.cif