Crystallography Open Database

Information card for entry 7044876

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Structure parameters

Formula	C45 H46 B N7 Ni O4
Calculated formula	C45 H46 B N7 Ni O4
SMILES	[Ni]123([O]=C(OCC)C(=C(O1)OCC)c1ccccc1)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(cc1C)c1ccccc1)n1[n]3c(cc1C)c1ccccc1.N#CC
Title of publication	O2 activation at a trispyrazolylborato nickel(ii) malonato complex
Authors of publication	Hoof, S.; Sallmann, M.; Herwig, C.; Braun-Cula, B.; Limberg, C.
Journal of publication	Dalton Transactions
Year of publication	2017
a	10.0918 ± 0.0005 Å
b	19.4765 ± 0.0011 Å
c	20.9089 ± 0.0012 Å
α	90°
β	92.711 ± 0.002°
γ	90°
Cell volume	4105.1 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0595
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044876.cif
203662	2017-11-28	cif/ Adding structures of 7044876, 7044877 via cif-deposit CGI script.	7044876.cif