Crystallography Open Database

Information card for entry 4500775

Preview

Coordinates	4500775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Cl6 Co N2 O2 S
Calculated formula	C33 H40 Cl6 Co N2 O2 S
SMILES	[Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.s1nc2C(=O)c3ccccc3C(=O)c2n1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	[TDNQ][CoCp*2] and [TDNQ]3[CoCp2]2; Radical Anions of a 1,2,5-Thiadiazolo-naphthoquinone
Authors of publication	Morgan, Ian S.; Jennings, Michael; Vindigni, Alessandro; Clérac, Rodolphe; Preuss, Kathryn E.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2520
a	10.359 ± 0.003 Å
b	11.832 ± 0.003 Å
c	15.753 ± 0.004 Å
α	90.486 ± 0.005°
β	102.525 ± 0.004°
γ	105.695 ± 0.004°
Cell volume	1809.9 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1389
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
179538 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/07.	4500775.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500775.cif
34629	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500775 via cif-deposit CGI script.	4500775.cif