Crystallography Open Database

Information card for entry 4124735

Preview

Coordinates	4124735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 Cl4 F6 O2 P Ru
Calculated formula	C37 H33 Cl4 F6 O2 P Ru
SMILES	[Ru]123456789([c]%10%11[cH]1[cH]2[cH]3[c]4%10Cc1c(OC)cc2ccccc2c1c1c(C%11)c(OC)cc2c1cccc2)[cH]1[cH]9[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
Title of publication	Chiral Cationic Cp(x)Ru(II) Complexes for Enantioselective Yne-Enone Cyclizations.
Authors of publication	Kossler, David; Cramer, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	39
Pages of publication	12478 - 12481
a	8.7297 ± 0.0003 Å
b	17.7981 ± 0.0005 Å
c	11.6078 ± 0.0004 Å
α	90°
β	99.195 ± 0.004°
γ	90°
Cell volume	1780.35 ± 0.1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124735.cif
170008	2015-11-05	cif/ Adding structures of 4124735, 4124736 via cif-deposit CGI script.	4124735.cif