Crystallography Open Database

Information card for entry 4515593

Preview

Coordinates	4515593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H45 Cl2 Co Li N2 O2
Calculated formula	C31 H45 Cl2 Co Li N2 O2
SMILES	C1(C)=[N](c2c(cc(cc2C)C)C)[Co]2(N(C(=C1)C)c1c(cc(cc1C)C)C)[Cl][Li]([Cl]2)([O]1CCCC1)[O]1CCCC1
Title of publication	Well-Defined β-Diketiminatocobalt(II) Complexes for Alkene Cyclohydroamination of Primary Amines
Authors of publication	Lepori, Clément; Gómez-Orellana, Pablo; Ouharzoune, Allissa; Guillot, Régis; Lledós, Agusti; Ujaque, Gregori; Hannedouche, Jérôme
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	4446
a	12.0633 ± 0.0003 Å
b	12.0633 ± 0.0003 Å
c	21.8421 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3178.53 ± 0.15 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
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
225742 (current)	2019-11-10	cif/ Adding structures of 4515593 via cif-deposit CGI script.	4515593.cif