Crystallography Open Database

Information card for entry 8106432

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Coordinates	8106432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H42 B9 Ni O2 P2
Calculated formula	C21 H42 B9 Ni O2 P2
SMILES	[Ni]12([P]([C]345[BH]678[BH]94[BH]4%108[BH]8%116[BH]6%12%13[C]3([P]1(C(C)C)C(C)C)([BH]16[BH]48%12[BH]9%101)[BH]57%11%13)(C(C)C)C(C)C)[O]=C(O2)c1ccccc1
Title of publication	Crystal structure (7,8-bis(diisopropylphosphino)-7,8-dicarba-nido-undecaborane-κ2 P,P′)-(benzoato-κ2 O,O′)nickel(II), C21H42B9NiO2P2
Authors of publication	Liguo, Yang; xin, Wang; Qianqian, Gao; Yuqiang, Dai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	59 - 61
a	9.384 ± 0.0009 Å
b	17.0119 ± 0.0018 Å
c	19.9631 ± 0.0019 Å
α	90°
β	112.25 ± 0.002°
γ	90°
Cell volume	2949.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1101
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
280229 (current)	2023-01-06	cif/ Adding structures of 8106432 via cif-deposit CGI script.	8106432.cif