Crystallography Open Database

Information card for entry 4510116

Preview

Coordinates	4510116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 I3 N2 O2 S
Calculated formula	C15 H19 I3 N2 O2 S
SMILES	S(=O)(=O)(Nc1[nH+]c(ccc1)C)c1c(cc(cc1C)C)C.I[I-]I
Title of publication	N-(6-Methyl-2-pyridyl)mesitylenesulfonamide: An Efficient Template for Polyiodides
Authors of publication	Pan, Fangfang; Englert, Ulli
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1057
a	8.5794 ± 0.0007 Å
b	11.5623 ± 0.001 Å
c	12.2139 ± 0.001 Å
α	113.886 ± 0.0012°
β	107.764 ± 0.0012°
γ	90.7049 ± 0.0014°
Cell volume	1042.09 ± 0.15 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	0.0393
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4510116.cif
106336	2014-03-15	cif/ Adding structures of 4510115, 4510116, 4510117, 4510118, 4510119, 4510120, 4510121 via cif-deposit CGI script.	4510116.cif