Crystallography Open Database

Information card for entry 7112611

Preview

Coordinates	7112611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H54 Co F6 N4 Sb
Calculated formula	C36 H54 Co F6 N4 Sb
SMILES	[Sb](F)(F)(F)(F)(F)[F-].[Co]123Nc4c(cc(cc4C=[N]1[C@@H]1CCCC[C@H]1[N]2=Cc1cc(cc(c1N3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	A singlet ground state for a cobalt(II)-anilinosalen radical complex
Authors of publication	Amelie Kochem; Gisele Gellon; Olivier Jarjayes; Christian Philouze; Nicolas Leconte; Maurice van Gastel; Eckhard Bill; Fabrice Thomas
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4924
a	23.028 ± 0.003 Å
b	18.156 ± 0.003 Å
c	19.131 ± 0.005 Å
α	90°
β	100.136 ± 0.012°
γ	90°
Cell volume	7874 ± 3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
180240 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112611.cif
131916	2015-02-17	cif/7/11/26/ (antanas@koala.ibt.lt) Adding '_space_group_symop_id' tag values for CIF 7112611.	7112611.cif
111482	2014-04-23	cif/ Adding structures of 7112611 via cif-deposit CGI script.	7112611.cif