Crystallography Open Database

Information card for entry 4501370

Preview

Coordinates	4501370.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	barbituric acid CaCl2 (H2O)5
Formula	C4 H14 Ca Cl2 N2 O8
Calculated formula	C4 H8 Ca Cl2 N2 O8
Title of publication	Ionic Co-crystals of Organic Molecules with Metal Halides: A New Prospect in the Solid Formulation of Active Pharmaceutical Ingredients
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Turrina, Alessandro
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5621
a	8.9583 ± 0.0007 Å
b	21.06 ± 0.002 Å
c	8.9583 ± 0.0007 Å
α	90°
β	130.337 ± 0.012°
γ	90°
Cell volume	1288.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179544 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/13.	4501370.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501370.cif
34881	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501370, 4501371, 4501372, 4501373, 4501374, 4501375, 4501376 via cif-deposit CGI script.	4501370.cif