Crystallography Open Database

Information card for entry 4514101

Preview

Coordinates	4514101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 Cl2 Co N P2
Calculated formula	C21 H39 Cl2 Co N P2
SMILES	[Co]12(Cl)(Cl)[P](CC[NH]2Cc2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
Title of publication	Selective N-Formylation of Amines with H2 and CO2 Catalyzed by Cobalt Pincer Complexes
Authors of publication	Daw, Prosenjit; Chakraborty, Subrata; Leitus, Gregory; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	4
Pages of publication	2500
a	8.2698 ± 0.0007 Å
b	10.9458 ± 0.0009 Å
c	14.8705 ± 0.0015 Å
α	98.19 ± 0.006°
β	90.641 ± 0.003°
γ	110.333 ± 0.003°
Cell volume	1246.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
195916 (current)	2017-05-03	cif/ Adding structures of 4514101, 4514102 via cif-deposit CGI script.	4514101.cif