Crystallography Open Database

Information card for entry 7021929

7021928 << 7021929 >> 7021930

Preview

Coordinates	7021929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20 As N4 P S4
Calculated formula	C32 H20 As N4 P S4
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As]12(SC(C#N)=C(S1)C#N)SC(=C(S2)C#N)C#N
Title of publication	Second order non-linear optical activity of arsenic and antimony dithiolene complexes.
Authors of publication	Mitra, Joyee; Pal, Kuntal; Sarkar, Sabyasachi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	38
Pages of publication	13905 - 13911
a	7.713 ± 0.005 Å
b	15.765 ± 0.005 Å
c	26.415 ± 0.005 Å
α	90°
β	99.696 ± 0.012°
γ	90°
Cell volume	3166 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1252
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179924 (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 7/02/19.	7021929.cif
88880	2013-10-09	cif/ Adding structures of 7021929, 7021930 via cif-deposit CGI script.	7021929.cif