Crystallography Open Database

Information card for entry 4122829

Preview

Coordinates	4122829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 Cl2 Co N3 O
Calculated formula	C29 H33 Cl2 Co N3 O
SMILES	[Co]12(Cl)(Cl)[N]3[C@H](COC=3c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)Cc1ccccc1
Title of publication	Cobalt-catalyzed enantioselective hydroboration of 1,1-disubstituted aryl alkenes.
Authors of publication	Zhang, Lei; Zuo, Ziqing; Wan, Xiaolong; Huang, Zheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15501 - 15504
a	16.1791 ± 0.0013 Å
b	9.7736 ± 0.0008 Å
c	16.939 ± 0.0013 Å
α	90°
β	92.285 ± 0.002°
γ	90°
Cell volume	2676.4 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0862
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179030 (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 4/12/28.	4122829.cif
127054	2014-11-12	cif/ Updating files of 4122829 Original log message: Adding full bibliography for 4122829.cif.	4122829.cif
125693	2014-10-22	cif/ Adding structures of 4122829 via cif-deposit CGI script.	4122829.cif