Crystallography Open Database

Information card for entry 4088533

Preview

Coordinates	4088533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cl2 Co Fe N O P
Calculated formula	C26 H24 Cl2 Co Fe N O P
SMILES	[Co]1([P]([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[c]3%10C2=[N]1[C@@H](CO2)C)(c1ccccc1)c1ccccc1)(Cl)Cl
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	10.9345 ± 0.0015 Å
b	14.2498 ± 0.0019 Å
c	16.503 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2571.4 ± 0.6 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	0.0503
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
237649 (current)	2019-11-24	cif/ Adding structures of 4088533 via cif-deposit CGI script.	4088533.cif