Crystallography Open Database

Information card for entry 4331797

Preview

Coordinates	4331797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 In2 N6 P4 S4
Calculated formula	C56 H52 In2 N6 P4 S4
SMILES	[S]1[In]2(C)(n3c(c(n[n]3[In]3(n4c(c(n[n]24)P(=S)(c2ccccc2)c2ccccc2)P(c2ccccc2)(c2ccccc2)=[S]3)(C)C)P(=S)(c2ccccc2)c2ccccc2)P=1(c1ccccc1)c1ccccc1)C
Title of publication	Unusual In2N4Cores in Complexes Containing Triazole-Based Chalcogen−Phosphoranyl Ligands
Authors of publication	Moya-Cabrera, Mónica; Jancik, Vojtech; Castro, Rafael A.; Herbst-Irmer, Regine; Roesky, Herbert W.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	13
Pages of publication	5167 - 5171
a	11.431 ± 0.003 Å
b	11.503 ± 0.003 Å
c	11.741 ± 0.003 Å
α	86.24 ± 0.03°
β	85.73 ± 0.03°
γ	63.71 ± 0.03°
Cell volume	1379.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0175
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0444
Weighted residual factors for all reflections included in the refinement	0.0459
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331797.cif
97901	2014-01-29	cif/ Adding structures of 4331797 via cif-deposit CGI script.	4331797.cif