Crystallography Open Database

Information card for entry 4121314

Preview

Coordinates	4121314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H114 Cl2 Co2 N12 O4
Calculated formula	C104 H114 Cl2 Co2 N12 O4
SMILES	[Co]123(Oc4c(cc(cc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2cc3ccccc3c(c2O1)c1c2c(cc3C=[N]4[Co]5(Oc13)(Oc1c(cc(cc1C=[N]5[C@H]1CCCC[C@H]41)C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1)cccc2)C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.[Cl-].[Cl-].n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Enantioselective Polymerization of Epoxides Using Biaryl-Linked Bimetallic Cobalt Catalysts: A Mechanistic Study
Authors of publication	Syud M. Ahmed; Albert Poater; M. Ian Childers; Peter C. B. Widger; Anne M. LaPointe; Emil B. Lobkovsky; Geoffrey W. Coates; Luigi Cavallo
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18901 - 18911
a	11.2391 ± 0.0005 Å
b	26.7837 ± 0.0014 Å
c	35.8843 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	10802.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121314.cif
107517	2014-03-20	cif/ Adding structures of 4121314 via cif-deposit CGI script.	4121314.cif