Crystallography Open Database

Information card for entry 2243264

Preview

Structure parameters

Chemical name	Tetraaqua[3-oxo-1,3-bis(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate
Formula	C13 H23 Br3 N2 Ni O8
Calculated formula	C13 H23 Br3 N2 Ni O8
SMILES	[Br-].[Br-].[Br-].[Ni]1(OC(=CC(=[O]1)c1[nH+]cccc1)c1[nH+]cccc1)([OH2])([OH2])([OH2])[OH2].O.O
Title of publication	Tetraaqua[3-oxo-1,3-bis(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate
Authors of publication	Westcott, Barry L.; Crundwell, Guy; Alicea-Velázquez, Nilda L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	2
Pages of publication	270 - 272
a	6.8071 ± 0.0006 Å
b	23.8031 ± 0.0016 Å
c	13.6302 ± 0.001 Å
α	90°
β	97.476 ± 0.009°
γ	90°
Cell volume	2189.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0668
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
247439 (current)	2020-02-01	cif/ hkl/ Adding structures of 2243264 via cif-deposit CGI script.	2243264.cif 2243264.hkl