Crystallography Open Database

Information card for entry 1556359

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Structure parameters

Formula	C108 H126 Ni2 P8
Calculated formula	C108 H126 Ni2 P8
SMILES	[P]123[P](CC(=C(C1)C)C)(CC(=C(C2)C)C)[Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P]24[P]([Ni]3([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P]35[P]1(CC(=C(C3)C)C)CC(=C(C5)C)C)(CC(=C(C2)C)C)CC(=C(C4)C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Bicyclic dinuclear tris-(ditopic diphosphane) complexes of zerovalent group 10 metals
Authors of publication	Tofan, Daniel; Cummins, Christopher C.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	8
Pages of publication	2474
a	23.055 ± 0.0002 Å
b	23.055 ± 0.0002 Å
c	31.0318 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	14284.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556359.cif
244377	2019-11-28	cif/ Adding structures of 1556356, 1556357, 1556358, 1556359, 1556360 via cif-deposit CGI script.	1556359.cif