Crystallography Open Database

Information card for entry 7201161

7201160 << 7201161 >> 7201162

Preview

Structure parameters

Common name	thiophanate-methyl, cyclohexanone
Formula	C30 H38 N8 O9 S4
Calculated formula	C30 H38 N8 O9 S4
SMILES	S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.O=C1CCCCC1
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	11.277 ± 0.003 Å
b	17.368 ± 0.004 Å
c	19.902 ± 0.005 Å
α	92.21 ± 0.012°
β	103.76 ± 0.011°
γ	100.772 ± 0.01°
Cell volume	3705.3 ± 1.6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0655
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7201161.html