Crystallography Open Database

Information card for entry 4088750

Preview

Coordinates	4088750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 Co N3 O3
Calculated formula	C9 H12 Co N3 O3
SMILES	[Co](N=O)(=C1N(C(=C(N1C)C)C)C)(C#[O])C#[O]
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	7.22 ± 0.0006 Å
b	27.389 ± 0.002 Å
c	17.6597 ± 0.0014 Å
α	90°
β	91.91 ± 0.002°
γ	90°
Cell volume	3490.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0364
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	4088750.cif