Crystallography Open Database

Information card for entry 4332956

Preview

Coordinates	4332956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 In N2 O S3
Calculated formula	C15 H27 In N2 O S3
SMILES	[In]12(SCC[N]1(C)C)(SCC[N]2(C)C)Sc1ccc(OC)cc1
Title of publication	Preferred Bonding Motif for Indium Aminoethanethiolate Complexes: Structural Characterization of (Me2NCH2CH2S)2InX/SR (X = Cl, I; R = 4-MeC6H4, 4-MeOC6H4)
Authors of publication	Briand, Glen G.; Cooper, Benjamin F. T.; MacDonald, David B. S.; Martin, Caleb D.; Schatte, Gabriele
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	20
Pages of publication	8423 - 8429
a	7.1598 ± 0.0001 Å
b	8.784 ± 0.0001 Å
c	31.3428 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1971.2 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
179432 (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 4/33/29.	4332956.cif
98666	2014-01-30	cif/ Adding structures of 4332953, 4332954, 4332955, 4332956 via cif-deposit CGI script.	4332956.cif