Crystallography Open Database

Information card for entry 7024863

Preview

Coordinates	7024863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H58 B Co N8 S2
Calculated formula	C43 H58 B Co N8 S2
SMILES	[Co]12345SC(=N[N]4=C(C([NH]5CCC[NH]2C(C(=[N]3N=C(S1)NCC)C)(C)C)(C)C)C)NCC.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A hexadentate bis(thiosemicarbazonato) ligand: rhenium(V), iron(III) and cobalt(III) complexes.
Authors of publication	Paterson, Brett M.; White, Jonathan M.; Donnelly, Paul S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	11
Pages of publication	2831 - 2837
a	10.0066 ± 0.0002 Å
b	18.184 ± 0.0003 Å
c	23.1069 ± 0.0004 Å
α	90°
β	96.265 ± 0.002°
γ	90°
Cell volume	4179.42 ± 0.13 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179953 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/48.	7024863.cif
92717	2014-01-12	cif/ Adding structures of 7024861, 7024862, 7024863 via cif-deposit CGI script.	7024863.cif