Crystallography Open Database

Information card for entry 7042396

Preview

Coordinates	7042396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.67 H54 Co2 N4 O2 S4
Calculated formula	C42 H50 Co2 N4 O2 S4
SMILES	[C@H]1(C(=C(C)C)S[Co]23456([S]1[Co]1789%10([S]6[C@H](C(=C(C)C)S1)[C@@H]1C(=O)N(c6ccccc6N1CC)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)[cH]1[cH]2[cH]3[cH]4[cH]51)[C@H]1C(=O)N(c2ccccc2N1CC)C
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	32.4643 ± 0.0017 Å
b	32.4643 ± 0.0017 Å
c	10.438 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	9527.1 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	7042396.cif
194144	2017-03-10	cif/ Adding structures of 7042394, 7042395, 7042396, 7042397 via cif-deposit CGI script.	7042396.cif