Crystallography Open Database

Information card for entry 4512006

4512005 << 4512006 >> 4512007

Preview

Coordinates	4512006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O3 S
Calculated formula	C10 H12 N2 O3 S
SMILES	S1(=O)(=O)N(C(=O)c2c(N1)cccc2)C(C)C
Title of publication	Bentazon: Effect of Additives on the Crystallization of Pure and Mixed Polymorphic Forms of a Commercial Herbicide
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Chelazzi, Laura; Nanna, Saverio; Rubini, Katia; Curzi, Marco; Giaffreda, Stefano L.; Saxell, Heidi E.; Bratz, Matthias; Chiodo, Tiziana
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5729
a	8.773 ± 0.003 Å
b	9.582 ± 0.002 Å
c	13.599 ± 0.003 Å
α	90°
β	97.269 ± 0.019°
γ	90°
Cell volume	1134 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.258
Residual factor for significantly intense reflections	0.1125
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179667 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20.	4512006.cif
126832	2014-11-11	cif/ Updating files of 4512005, 4512006 Original log message: Adding full bibliography for 4512005--4512006.cif.	4512006.cif
124307	2014-09-27	cif/ Adding structures of 4512006 via cif-deposit CGI script.	4512006.cif