Crystallography Open Database

Information card for entry 4088841

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Structure parameters

Formula	C62 H89 B2 F8 N3 Ni P4
Calculated formula	C62 H89 B2 F8 N3 Ni P4
SMILES	[Ni]12([P]3(CN(C[P]1(CCC3)C1CCCCC1)C(c1ccccc1)c1ccccc1)C1CCCCC1)[P]1(CN(C[P]2(CCC1)C1CCCCC1)C(c1ccccc1)c1ccccc1)C1CCCCC1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
Title of publication	Nickel Bis-Diphosphine Complexes: Controlling the Binding and Heterolysis of H2
Authors of publication	Stolley, Ryan M.; Darmon, Jonathan M.; Das, Parthapratim; Helm, Monte L.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	2965
a	9.7934 ± 0.0004 Å
b	23.4534 ± 0.0008 Å
c	26.9825 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6197.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c 21 b
Hall space group symbol	P -2bc -2c
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4088841.cif
237853	2019-11-24	cif/ Adding structures of 4088841, 4088842, 4088843, 4088844, 4088845, 4088846, 4088847 via cif-deposit CGI script.	4088841.cif