Crystallography Open Database

Information card for entry 2311809

Preview

Coordinates	2311809.cif
Original IUCr paper	HTML

Structure parameters

Common name	calcium bromide nonahydrate
Chemical name	Calcium bromide nonahydrate
Formula	Br2 Ca H18 O9
Calculated formula	Br2 Ca H18 O9
SMILES	[Br-].[Br-].[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O
Title of publication	Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.
Authors of publication	Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	876 - 881
a	7.8354 ± 0.0008 Å
b	8.7538 ± 0.0005 Å
c	18.2615 ± 0.0018 Å
α	90°
β	101.041 ± 0.008°
γ	90°
Cell volume	1229.36 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
246125 (current)	2019-12-26	cif/ Adding structures of 2311809, 2311810, 2311811, 2311812 via cif-deposit CGI script.	2311809.cif