Crystallography Open Database

Information card for entry 4073196

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Structure parameters

Formula	C46 H47 F N2 O P2 Ru
Calculated formula	C46 H47 F N2 O P2 Ru
Title of publication	Synthesis and Reactivity of Ru(PPh3)3(CO)HF and the N-Heterocyclic Carbene Derivatives Ru(NHC)(PPh3)2(CO)HF
Authors of publication	Reade, Steven P.; Nama, Devendrababu; Mahon, Mary F.; Pregosin, Paul S.; Whittlesey, Michael K.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	14
Pages of publication	3484
a	23.592 ± 0.0005 Å
b	9.965 ± 0.0002 Å
c	18.088 ± 0.0005 Å
α	90°
β	112.962 ± 0.001°
γ	90°
Cell volume	3915.44 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.253
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.	4073196.cif
178620	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 4/07/31.	4073196.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073196.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073196.cif
46215	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073196 via cif-deposit CGI script.	4073196.cif