Crystallography Open Database

Information card for entry 7044049

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Structure parameters

Formula	C30 H45 F6 N Ni P4
Calculated formula	C30 H45 F6 N Ni P4
SMILES	[Ni]12([P](Cc3ccc(C[P]1(C(C)C)C(C)C)n23)(C(C)C)C(C)C)[PH](c1ccccc1)c1ccccc1.[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	16.313 ± 0.002 Å
b	10.541 ± 0.0016 Å
c	19.493 ± 0.003 Å
α	90°
β	94.416 ± 0.002°
γ	90°
Cell volume	3342 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7044049.cif
200000	2017-08-30	cif/ Adding structures of 7044048, 7044049, 7044050, 7044051, 7044052 via cif-deposit CGI script.	7044049.cif