Crystallography Open Database

Information card for entry 8107407

Preview

Coordinates	8107407.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triaqua-[5-Bromo-2-carboxylatophenoxyacetato-k^3^ O,O',O'']nickel(II)
Formula	C9 H11 Br Ni O8
Calculated formula	C9 H11 Br Ni O8
SMILES	[Ni]12(OC(=O)c3c([O]1CC(=O)O2)ccc(c3)Br)([OH2])([OH2])[OH2]
Title of publication	Crystal structure of triaqua-[5-bromo-2-(carboxylatomethoxy)benzoate-κ 3 O,O′,O″]nickel(II), C9H11BrNiO8
Authors of publication	Xiao, Pan-Lei; Xiong, Xin-Ting; Ou-Yang, Xiao-Hui; Ren, Yue; Nie, Xu-Liang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	247 - 248
a	8.5077 ± 0.0016 Å
b	6.7688 ± 0.0013 Å
c	22.459 ± 0.004 Å
α	90°
β	98.188 ± 0.002°
γ	90°
Cell volume	1280.2 ± 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	0.0331
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
284515 (current)	2023-06-21	cif/ Adding structures of 8107407 via cif-deposit CGI script.	8107407.cif