Crystallography Open Database

Information card for entry 4088739

Preview

Coordinates	4088739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 Co N5 O2
Calculated formula	C31 H48 Co N5 O2
SMILES	[O]#C[Co](=C1N(C=CN1C1CCCCC1)C1CCCCC1)(=C1N(C2CCCCC2)C=CN1C1CCCCC1)N=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	13.8677 ± 0.0006 Å
b	15.4412 ± 0.0007 Å
c	15.8969 ± 0.0007 Å
α	90°
β	110.16 ± 0.002°
γ	90°
Cell volume	3195.5 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	4088739.cif