Crystallography Open Database

Information card for entry 4501371

Preview

Coordinates	4501371.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diaceamide CaCl2 (H2O)5
Formula	C4 H17 Ca Cl2 N O7
Calculated formula	C4 H7 Ca Cl2 N O7
SMILES	[Ca]1([O]=C(C)NC(=[O]1)C)([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-]
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	7.8917 ± 0.0005 Å
b	7.2632 ± 0.0005 Å
c	12.9379 ± 0.0008 Å
α	90°
β	102.815 ± 0.007°
γ	90°
Cell volume	723.12 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4501371.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501371.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.	4501371.cif