Crystallography Open Database

Information card for entry 7222287

Preview

Coordinates	7222287.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	11,12-Dimethyl-5-(4-methylbenzenesulfonyl)-2,8,10,13-tetrathia-5-azatricyclo[7.4.0.03,7]trideca-1(9),3,6,11-tetraen
Formula	C17 H15 N O2 S5
Calculated formula	C17 H15 N O2 S5
Title of publication	Enhancement of Electron-donating Character in Alkylated Monopyrrolo-tetrathiafultvalene Derivatives
Authors of publication	Korsching, Kai R.; Schäfer, Hannes; Schönborn, Josefine; Nimthong-Roldán, Arunpatcha; Zeller, Matthias; Azov, Vladimir A.
Journal of publication	RSC Adv.
Year of publication	2015
a	8.9673 ± 0.0014 Å
b	9.3214 ± 0.0015 Å
c	11.9354 ± 0.0019 Å
α	107.566 ± 0.002°
β	103.414 ± 0.002°
γ	92.688 ± 0.002°
Cell volume	917.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0303
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7222287.cif
158273	2015-09-24	cif/ Adding structures of 7222287, 7222288 via cif-deposit CGI script.	7222287.cif