Crystallography Open Database

Information card for entry 4088532

Preview

Coordinates	4088532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 Cl2 Co Fe N O P
Calculated formula	C20 H28 Cl2 Co Fe N O P
SMILES	[Co]1(Cl)(Cl)[N]2=C(OC[C@H]2C)[c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[c]2([cH]8[cH]9[cH]3%10)[P]1(C(C)C)C(C)C
Title of publication	Cobalt-Catalyzed Borylation of Aryl Halides and Pseudohalides
Authors of publication	Yao, Wubing; Fang, Huaquan; Peng, Sihan; Wen, Huanan; Zhang, Lei; Hu, Aiguo; Huang, Zheng
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	10
Pages of publication	1559
a	8.1111 ± 0.0011 Å
b	15.469 ± 0.002 Å
c	18.145 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2276.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0728
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
237647 (current)	2019-11-24	cif/ Adding structures of 4088532 via cif-deposit CGI script.	4088532.cif