Crystallography Open Database

Information card for entry 7044051

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Structure parameters

Formula	C21 H43 F6 N Ni O3 P4
Calculated formula	C21 H43 F6 N Ni O3 P4
SMILES	[Ni]12(n3c(C[P]1(C(C)C)C(C)C)ccc3C[P]2(C(C)C)C(C)C)[P](OC)(OC)OC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Ni(II) Phosphine and Phosphide Complexes Supported by a PNP-Pyrrole Pincer Ligand
Authors of publication	Kessler, Julie A.; Iluc, Vlad M.
Journal of publication	Dalton Trans.
Year of publication	2017
a	14.4915 ± 0.0006 Å
b	15.0549 ± 0.0006 Å
c	16.2395 ± 0.0006 Å
α	109.95 ± 0.002°
β	107.078 ± 0.002°
γ	107.074 ± 0.002°
Cell volume	2861.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	7044051.cif
200000	2017-08-30	cif/ Adding structures of 7044048, 7044049, 7044050, 7044051, 7044052 via cif-deposit CGI script.	7044051.cif