Crystallography Open Database

Information card for entry 4513952

Preview

Coordinates	4513952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H57 Cl3 N4 Ni O
Calculated formula	C42 H57 Cl3 N4 Ni O
SMILES	C1CCCCC1N1C=CN(C1=[Ni](=C1N(C2CCCCC2)C=CN1C1CCCCC1)(C(=O)c1c2c(cccc2)ccc1)Cl)C1CCCCC1.C(Cl)Cl
Title of publication	Nickel-Catalyzed Decarbonylative Borylation and Silylation of Esters
Authors of publication	Pu, Xinghui; Hu, Jiefeng; Zhao, Yue; Shi, Zhuangzhi
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	6692
a	12.7494 ± 0.0012 Å
b	28.039 ± 0.003 Å
c	11.5771 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4138.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
187882 (current)	2016-11-06	cif/ Updating files of 4513951, 4513952 Original log message: Adding full bibliography for 4513951--4513952.cif.	4513952.cif
186324	2016-09-10	cif/ Adding structures of 4513952 via cif-deposit CGI script.	4513952.cif