Crystallography Open Database

Information card for entry 7042395

Preview

Coordinates	7042395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Co N2 O S2
Calculated formula	C18 H19 Co N2 O S2
SMILES	[Co]12345(SC(=C(S1)C(C)C)C1Nc6c(NC1=O)cccc6)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	The unusual ring scission of a quinoxaline-pyran-fused dithiolene system related to molybdopterin.
Authors of publication	Fogeron, Thibault; Retailleau, Pascal; Chamoreau, Lise-Marie; Fontecave, Marc; Li, Yun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	13
Pages of publication	4161 - 4164
a	17.498 ± 0.004 Å
b	5.5628 ± 0.0014 Å
c	17.846 ± 0.005 Å
α	90°
β	98.08 ± 0.02°
γ	90°
Cell volume	1719.8 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0979
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
195075 (current)	2017-04-05	cif/ Updating files of 7042394, 7042395, 7042396, 7042397 Original log message: Adding full bibliography for 7042394--7042397.cif.	7042395.cif
194144	2017-03-10	cif/ Adding structures of 7042394, 7042395, 7042396, 7042397 via cif-deposit CGI script.	7042395.cif