Crystallography Open Database

Information card for entry 4336347

Preview

Coordinates	4336347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68.5 H77.5 F6 O4.75 P5 Ru
Calculated formula	C63 H61 O2 P4 Ru
SMILES	[Ru]123([O]=C(O1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)[C@H](C)[C@H]([P]2(c1ccccc1)c1ccccc1)C)[P](c1ccccc1)(c1ccccc1)[C@H](C)[C@H]([P]3(c1ccccc1)c1ccccc1)C
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	12.0896 ± 0.0005 Å
b	23.3404 ± 0.0012 Å
c	21.6023 ± 0.0011 Å
α	90°
β	97.579 ± 0.003°
γ	90°
Cell volume	6042.4 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4336347.cif
102325	2014-02-19	cif/ Adding structures of 4336347 via cif-deposit CGI script.	4336347.cif