Crystallography Open Database

Information card for entry 4336350

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Structure parameters

Formula	C63 H61 F6 O2 P5 Ru
Calculated formula	C63 H61 F6 O2 P5 Ru
SMILES	c1(ccccc1C)[P@]1(c2ccccc2)CC[P@](c2ccccc2C)(c2ccccc2)[Ru]231([O]=C(c1ccccc1)O2)[P@@](c1ccccc1C)(c1ccccc1)CC[P@]3(c1ccccc1C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Chiral Induction at Octahedral Ru(II) via the Disassembly of Diruthenium(II,III) Tetracarboxylates Using a Variety of Chiral Diphosphine Ligands
Authors of publication	Brandon R. Groves; D. Ian Arbuckle; Ernest Essoun; Travis L. Lundrigan; Ruiyao Wang; Manuel A.S. Aquino
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11563 - 11572
a	14.3933 ± 0.0003 Å
b	20.089 ± 0.0004 Å
c	19.2867 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5576.7 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336350.cif
179466	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/63.	4336350.cif
102328	2014-02-19	cif/ Adding structures of 4336350 via cif-deposit CGI script.	4336350.cif