Crystallography Open Database

Information card for entry 2243709

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Structure parameters

Chemical name	Hexaquaaluminium sulfate chloride monohydrate
Formula	Al Cl H14 O11 S
Calculated formula	Al Cl H14 O11 S
SMILES	[Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].[Cl-].O
Title of publication	Synthesis and crystal structures of [Al(H~2~O)~6~](SO~4~)NO~3~·2H~2~O and [Al(H~2~O)~6~](SO~4~)Cl·H~2~O
Authors of publication	Svensson, Fredric G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	1
Pages of publication	58 - 61
a	6.164 ± 0.0014 Å
b	22.933 ± 0.005 Å
c	7.2876 ± 0.0014 Å
α	90°
β	97.328 ± 0.002°
γ	90°
Cell volume	1021.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0278
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2243709.cif
259928	2020-12-16	cif/ Adding structures of 2243708, 2243709 via cif-deposit CGI script.	2243709.cif