Crystallography Open Database

Information card for entry 4512005

4512004 << 4512005 >> 4512006

Preview

Coordinates	4512005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O3 S
Calculated formula	C10 H12 N2 O3 S
SMILES	O=C1c2c(NS(=O)(=O)N1C(C)C)cccc2
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	6.9435 ± 0.0008 Å
b	7.5192 ± 0.0007 Å
c	11.5084 ± 0.0014 Å
α	86.793 ± 0.009°
β	80.123 ± 0.01°
γ	70.172 ± 0.009°
Cell volume	556.85 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4512005.cif
126832	2014-11-11	cif/ Updating files of 4512005, 4512006 Original log message: Adding full bibliography for 4512005--4512006.cif.	4512005.cif
124306	2014-09-27	cif/ Adding structures of 4512005 via cif-deposit CGI script.	4512005.cif