Crystallography Open Database

Information card for entry 8103025

Preview

Coordinates	8103025.cif

Structure parameters

Chemical name	2-(4-nitroanilino)-4,5,6,7-tetrahydro-1,2-benzisothiazolium perchloate
Formula	C13 H14 Cl N3 O6 S
Calculated formula	C13 H14 Cl N3 O6 S
Title of publication	Crystal structure of 2-(4-nitroanilino)-4,5,6,7-tetrahydro-1,2-benzisothiazolium perchlorate, [C13H14N3O2S][ClO4]
Authors of publication	Valeria M. Zakharova; Joachim Sieler; Bärbel Schulze
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	1
Pages of publication	133
a	8.348 ± 0.001 Å
b	15.657 ± 0.002 Å
c	12.68 ± 0.002 Å
α	90°
β	104.6 ± 0.01°
γ	90°
Cell volume	1603.8 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
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	0.055
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103025.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103025.cif
13764	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8103025 via cif-deposit CGI script.	8103025.cif