Crystallography Open Database

Information card for entry 4126764

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Coordinates	4126764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H102 Br2 Co2 O3 P6
Calculated formula	C93 H102 Br2 Co2 O3 P6
SMILES	C1CC[P](c2ccccc2)(c2ccccc2)[Co]([P]1(c1ccccc1)c1ccccc1)([P](CCC[P](c1ccccc1)(c1ccccc1)[Co]1([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Br)(c1ccccc1)c1ccccc1)Br.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Catalytic Enantioselective Hetero-dimerization of Acrylates and 1,3-Dienes.
Authors of publication	Jing, Stanley M.; Balasanthiran, Vagulejan; Pagar, Vinayak; Gallucci, Judith C.; RajanBabu, T. V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	19.1093 ± 0.0005 Å
b	21.7148 ± 0.0006 Å
c	23.9709 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	9946.8 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0615
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
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
203512 (current)	2017-11-24	cif/ Adding structures of 4126764 via cif-deposit CGI script.	4126764.cif