Crystallography Open Database

Information card for entry 7206197

7206196 << 7206197 >> 7206198

Preview

Coordinates	7206197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 N4 O6 S2
Calculated formula	C18 H26 N4 O6 S2
Title of publication	Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering
Authors of publication	Nauha, Elisa; Ojala, Antti; Nissinen, Maija; Saxell, Heidi
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	15
Pages of publication	4956
a	16.8293 ± 0.0003 Å
b	17.0275 ± 0.0003 Å
c	8.2545 ± 0.0002 Å
α	90°
β	111.119 ± 0.003°
γ	90°
Cell volume	2206.54 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1799
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180392 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/61.	7206197.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206197.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206197.cif
23572	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206193, 7206194, 7206195, 7206196, 7206197, 7206198, 7206199, 7206200, 7206201, 7206202 via cif-deposit CGI script.	7206197.cif