Crystallography Open Database

Information card for entry 4501374

Preview

Coordinates	4501374.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	nicotinamide2 CaCl2 (H2O)2
Formula	C12 H16 Ca Cl2 N4 O4
Calculated formula	C12 H16 Ca Cl2 N4 O4
SMILES	[Ca](Cl)(Cl)([O]=C(c1cccnc1)N)([O]=C(c1cccnc1)N)([OH2])[OH2]
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	21.7401 ± 0.0012 Å
b	6.8716 ± 0.0003 Å
c	12.8167 ± 0.0007 Å
α	90°
β	117.775 ± 0.007°
γ	90°
Cell volume	1694.08 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 for all reflections	0.0504
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4501374.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501374.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.	4501374.cif