Crystallography Open Database

Information card for entry 7015372

Preview

Coordinates	7015372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N6 Ni S2
Calculated formula	C28 H28 N6 Ni S2
SMILES	c1(cccc2ccccc12)NC1S[Ni]2([N](N=C(Nc3cccc4ccccc34)S2)=C(C)C)[N](N=1)=C(C)C
Title of publication	Oxidative cyclization of thiosemicarbazone: an optical and turn-on fluorescent chemodosimeter for Cu(II).
Authors of publication	Basu, Arghya; Das, Gopal
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	12
Pages of publication	2837 - 2843
a	25.962 ± 0.001 Å
b	7.7407 ± 0.0003 Å
c	13.1235 ± 0.0005 Å
α	90°
β	96.079 ± 0.004°
γ	90°
Cell volume	2622.52 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
179857 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/53.	7015372.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7015372.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7015372.cif
21138	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7015370, 7015371, 7015372, 7015373 via cif-deposit CGI script.	7015372.cif