Crystallography Open Database

Information card for entry 4081852

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Structure parameters

Formula	C39 H44 Ni P2 Ru S2
Calculated formula	C39 H44 Ni P2 Ru S2
Title of publication	Organo Ruthenium–Nickel Dithiolates with Redox-Responsive Nickel Sites
Authors of publication	Chambers, Geoffrey M.; Angamuthu, Raja; Gray, Danielle L.; Rauchfuss, Thomas B.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6324
a	9.8534 ± 0.0002 Å
b	13.3759 ± 0.0003 Å
c	14.4473 ± 0.0004 Å
α	90°
β	108.745 ± 0.001°
γ	90°
Cell volume	1803.13 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4081852.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4081852.cif
91783	2013-12-13	cif/ Adding structures of 4081852, 4081853, 4081854, 4081855 via cif-deposit CGI script.	4081852.cif