Crystallography Open Database

Information card for entry 7112817

Preview

Coordinates	7112817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H6 F12 Mn N3 O5 S2
Calculated formula	C18 H6 F12 Mn N3 O5 S2
SMILES	[Mn]123(N4C(=NSS4)c4oc5ccccc5[n]14)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F
Title of publication	High-spin supramolecular pair of Mn(II)/thiazyl radical complexes.
Authors of publication	Fatila, Elisabeth M.; Goodreid, Jordan; Clérac, Rodolphe; Jennings, Michael; Assoud, Jalil; Preuss, Kathryn E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6569 - 6571
a	10.999 ± 0.005 Å
b	18.698 ± 0.008 Å
c	12.089 ± 0.005 Å
α	90°
β	96.635 ± 0.006°
γ	90°
Cell volume	2469.6 ± 1.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
180242 (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 7/11/28.	7112817.cif
112105	2014-04-29	cif/ Adding structures of 7112816, 7112817, 7112818 via cif-deposit CGI script.	7112817.cif