Crystallography Open Database

Information card for entry 4079277

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Structure parameters

Formula	C66 H54 Cu3 F18 N24 O3 P3
Calculated formula	C66 H54 Cu3 F18 N24 O3 P3
Title of publication	Pyridazine-Based N-Heterocyclic Carbene Complexes and Ruthenium-Catalyzed Oxidation Reaction of Alkenes
Authors of publication	Liu, Xiaolong; Chen, Wanzhi
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	18
Pages of publication	6614
a	20.2458 ± 0.0019 Å
b	20.2458 ± 0.0019 Å
c	20.2458 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	8298.6 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4079277.cif
178681	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/92.	4079277.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079277.cif
72381	2013-01-21	cif/ Adding structures of 4079276, 4079277, 4079278, 4079279, 4079280 via cif-deposit CGI script.	4079277.cif