Crystallography Open Database

Information card for entry 7201162

7201161 << 7201162 >> 7201163

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Structure parameters

Common name	thiophanate-methyl, dimethylsulfoxide
Formula	C14 H20 N4 O5 S3
Calculated formula	C14 H20 N4 O5 S3
SMILES	S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.S(=O)(C)C
Title of publication	Polymorphism and versatile solvate formation of thiophanate-methyl
Authors of publication	Nauha, Elisa; Saxell, Heidi; Nissinen, Maija; Kolehmainen, Erkki; Schäfer, Ansgar; Schlecker, Rainer
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2536
a	26.524 ± 0.015 Å
b	10.321 ± 0.005 Å
c	17.428 ± 0.01 Å
α	90°
β	94.66 ± 0.03°
γ	90°
Cell volume	4755 ± 4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.1186
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2145
Weighted residual factors for all reflections included in the refinement	0.225
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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