Crystallography Open Database

Information card for entry 4510115

Preview

Coordinates	4510115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 I N2 O2 S
Calculated formula	C15 H19 I N2 O2 S
SMILES	[I-].S(=O)(=O)(Nc1[nH+]c(ccc1)C)c1c(cc(cc1C)C)C
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	8.6615 ± 0.0013 Å
b	9.2005 ± 0.0014 Å
c	11.4927 ± 0.0017 Å
α	95.719 ± 0.002°
β	107.982 ± 0.002°
γ	101.265 ± 0.002°
Cell volume	841.7 ± 0.2 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	0.0302
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4510115.cif
106336	2014-03-15	cif/ Adding structures of 4510115, 4510116, 4510117, 4510118, 4510119, 4510120, 4510121 via cif-deposit CGI script.	4510115.cif