Crystallography Open Database

Information card for entry 4513223

Preview

Coordinates	4513223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl H4 Na O2
Calculated formula	Cl H4 Na O2
SMILES	O.[Na+].O.[Cl-]
Title of publication	Sodium Chloride Dihydrate Crystals: Morphology, Nucleation, Growth, and Inhibition
Authors of publication	Bode, Arno A. C.; Pulles, Paul G. M.; Lutz, Martin; Poulisse, Ward J. M.; Jiang, Shanfeng; Meijer, Jan A. M.; van Enckevort, Willem J. P.; Vlieg, Elias
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	7
Pages of publication	3166
a	6.32184 ± 0.00007 Å
b	10.11135 ± 0.00008 Å
c	6.50351 ± 0.00004 Å
α	90°
β	114.252 ± 0.001°
γ	90°
Cell volume	379.031 ± 0.006 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0176
Residual factor for significantly intense reflections	0.0156
Weighted residual factors for significantly intense reflections	0.0383
Weighted residual factors for all reflections included in the refinement	0.039
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513223.cif
140068	2015-07-05	cif/ Updating files of 4513223 Original log message: Adding full bibliography for 4513223.cif.	4513223.cif
139330	2015-06-19	cif/ Adding structures of 4513223 via cif-deposit CGI script.	4513223.cif