Crystallography Open Database

Information card for entry 1516952

Preview

Coordinates	1516952.cif

Structure parameters

Formula	C72 H64 N2 O10 P2 S4 Sn2
Calculated formula	C72 H64 N2 O10 P2 S4 Sn2
SMILES	[Sn](SP(=S)(OCCOCCN1C(=O)c2ccc3C(=O)N(C(=O)c4ccc(C1=O)c2c34)CCOCCOP(S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)(=S)c1ccc(OC)cc1)c1ccc(OC)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Metal complexes of ditopic dithiophosphonate ligands built on a naphthalenediimide core
Authors of publication	Radu F. Semeniuc; Robert R. Baum; Jedidiah J. Veach; Kraig A. Wheeler; Perry J. Pellechia
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	400
Pages of publication	228 - 238
a	13.7321 ± 0.0002 Å
b	10.5102 ± 0.0002 Å
c	23.2601 ± 0.0003 Å
α	90°
β	97.74 ± 0.001°
γ	90°
Cell volume	3326.48 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516952.cif
119721	2014-07-08	cif/ Adding structures of 1516952 via cif-deposit CGI script.	1516952.cif