Information card for entry 4505025

Structure parameters

• Common name: 2,3,6,7,10,11-Hexakis(methylthio)triphenylene
• Formula: C24 H24 S6
• Calculated formula: C24 H24 S6
• SMILES: S(C)c1cc2c3cc(SC)c(SC)cc3c3cc(SC)c(SC)cc3c2cc1SC
• Title of publication: A Semiconductive Coordination Network Based on 2,3,6,7,10,11-Hexakis(methylthio)triphenylene and BiCl3
• Authors of publication: Xu, Zhengtao; Li, Kunhao; Fettinger, James C.; Li, Jing; King, Michael M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 423
• a: 7.5608 ± 0.0004 Å
• b: 13.0954 ± 0.0007 Å
• c: 13.7926 ± 0.0007 Å
• α: 115.964 ± 0.001°
• β: 96.603 ± 0.001°
• γ: 100.919 ± 0.001°
• Cell volume: 1174.88 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No