Crystallography Open Database

Information card for entry 4310731

Preview

Structure parameters

Formula	C67 H43 B Cl2 F24 O3 P2 Ru
Calculated formula	C67 H43 B Cl2 F24 O3 P2 Ru
Title of publication	X-ray Diffraction and NMR Studies on a Series of Binap-Based Ru(II) Hydroxyphosphine π-Arene Complexes
Authors of publication	Tilmann J. Geldbach; Frank Breher; Volker Gramlich; P. G. Anil Kumar; Paul S. Pregosin
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1920 - 1928
a	12.8389 ± 0.0014 Å
b	18.934 ± 0.002 Å
c	27.128 ± 0.003 Å
α	90°
β	90.614 ± 0.002°
γ	90°
Cell volume	6594.2 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1221
Residual factor for significantly intense reflections	0.1165
Weighted residual factors for significantly intense reflections	0.253
Weighted residual factors for all reflections included in the refinement	0.2559
Goodness-of-fit parameter for all reflections included in the refinement	1.367
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4310731.cif
179146	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/07.	4310731.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310731.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310731.cif
2220	2010-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4310731 via cif-deposit CGI script.	4310731.cif