Crystallography Open Database

Information card for entry 4515591

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Structure parameters

Formula	C72 H94 Co2 N6
Calculated formula	C72 H94 Co2 N6
SMILES	C1(=CC(C)=[N]([Co]23(N1c1c(cc(cc1C)C)C)[Co]1(N(C(=CC(C)=[N]1c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)([NH]2CC(C)(C)C/C=C/c1ccccc1)[NH]3CC(C)(C)C/C=C/c1ccccc1)c1c(cc(cc1C)C)C)C
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	11.1904 ± 0.0004 Å
b	12.5885 ± 0.0003 Å
c	22.6178 ± 0.0006 Å
α	90°
β	99.722 ± 0.001°
γ	90°
Cell volume	3140.42 ± 0.16 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515591.cif
225740	2019-11-10	cif/ Adding structures of 4515591 via cif-deposit CGI script.	4515591.cif