Crystallography Open Database

Information card for entry 4514102

Preview

Coordinates	4514102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 Cl Co N P2
Calculated formula	C21 H39 Cl Co N P2
SMILES	[Co]12([P](c3ccccc3C[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)Cl
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	14.2619 ± 0.0007 Å
b	8.3444 ± 0.0004 Å
c	19.9331 ± 0.0011 Å
α	90°
β	96.477 ± 0.003°
γ	90°
Cell volume	2357 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4514102.cif