Crystallography Open Database

Information card for entry 4088741

Preview

Coordinates	4088741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 Co N5 O2
Calculated formula	C23 H40 Co N5 O2
SMILES	[Co](=C1N(C(=C(N1C(C)C)C)C)C(C)C)(N=O)(C#[O])=C1N(C(=C(N1C(C)C)C)C)C(C)C
Title of publication	Synthesis and Thermal Properties of Novel NHC-Stabilized Cobalt Carbonyl Nitrosyl Complexes
Authors of publication	Hering, Florian; Berthel, Johannes H. J.; Lubitz, Katharina; Paul, Ursula S. D.; Schneider, Heidi; Härterich, Marcel; Radius, Udo
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	2806
a	8.6366 ± 0.0004 Å
b	13.4788 ± 0.0007 Å
c	21.6573 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2521.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
237801 (current)	2019-11-24	cif/ Adding structures of 4088737, 4088738, 4088739, 4088740, 4088741, 4088742, 4088743, 4088744, 4088745, 4088746, 4088747, 4088748, 4088749, 4088750, 4088751, 4088752 via cif-deposit CGI script.	4088741.cif