Crystallography Open Database

Information card for entry 2244155

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Structure parameters

Common name	Hexaaquanickel(II) bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
Formula	C14 H26 Ni O20 S2
Calculated formula	C14 H26 Ni O20 S2
SMILES	c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].O
Title of publication	Crystal structures of two new divalent transition-metal salts of carboxybenzenesulfonate anions
Authors of publication	Bettinger, Reuben T.; Squattrito, Philip J.; Aulakh, Darpandeep; Gianopoulos, Christopher G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	9
Pages of publication	961 - 965
a	6.5986 ± 0.0007 Å
b	7.4183 ± 0.0008 Å
c	13.2847 ± 0.0014 Å
α	74.1712 ± 0.0014°
β	88.6035 ± 0.0014°
γ	77.92 ± 0.0013°
Cell volume	611.41 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
277534 (current)	2022-09-01	cif/ hkl/ Adding structures of 2244155, 2244156 via cif-deposit CGI script.	2244155.cif 2244155.hkl