Crystallography Open Database

Information card for entry 7707982

Preview

Coordinates	7707982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.33333 H48.66667 Cl2 P2 Ru
Calculated formula	C31.3333 H48.6667 Cl2 P2 Ru
SMILES	[Ru]12([P](CC3=Cc4c(cccc4)C=C(C=23)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Cl)Cl.c1ccc(cc1)C
Title of publication	Carbocyclic pincer carbene complexes of ruthenium: syntheses and reversible hydrogenation.
Authors of publication	Wiedmaier, Nicholas R.; Schubert, Hartmut; Mayer, Hermann A.; Wesemann, Lars
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	34
Pages of publication	11814 - 11820
a	12.1104 ± 0.0002 Å
b	14.1717 ± 0.0003 Å
c	14.9865 ± 0.0003 Å
α	67.459 ± 0.001°
β	89.607 ± 0.001°
γ	88.429 ± 0.001°
Cell volume	2374.65 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7707982.cif
268802	2021-09-06	cif/ Updating files of 7707980, 7707981, 7707982 Original log message: Adding full bibliography for 7707980--7707982.cif.	7707982.cif
268002	2021-08-10	cif/ Adding structures of 7707980, 7707981, 7707982 via cif-deposit CGI script.	7707982.cif