Crystallography Open Database

Information card for entry 2020741

2020740 << 2020741 >> 2020742

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Structure parameters

Common name	copper(II) sulfate <i>p</i>-arsanilate dihydrate
Chemical name	Hexaaquacopper(II) bis(4-arsonoanilinium) disulfate dihydrate
Formula	C12 H34 As2 Cu N2 O22 S2
Calculated formula	C12 H34 As2 Cu N2 O22 S2
SMILES	c1(ccc(cc1)[NH3+])[As](O)(=O)O.O=S(=O)([O-])[O-].[Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(ccc(cc1)[NH3+])[As](O)(=O)O.O=S(=O)([O-])[O-].O
Title of publication	Unusual 4-arsonoanilinium cationic species in the hydrochloride salt of (4-aminophenyl)arsonic acid and formed in the reaction of the acid with copper(II) sulfate, copper(II) chloride and cadmium chloride
Authors of publication	Smith, Graham; Wermuth, Urs D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	4
a	15.0784 ± 0.0006 Å
b	11.2302 ± 0.0004 Å
c	8.6756 ± 0.0004 Å
α	90°
β	99.305 ± 0.004°
γ	90°
Cell volume	1449.74 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0334
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
194123 (current)	2017-03-09	cif/ hkl/ Adding structures of 2020740, 2020741, 2020742, 2020743 via cif-deposit CGI script.	2020741.cif 2020741.hkl