Information card for entry 4505024

Structure parameters

• Common name: 2,3,6,7,10,11-Hexakis(methylthio)triphenylene bismuth trichloride
• Formula: C48 H48 Bi2 Cl6 S12
• Calculated formula: C48 H48 Bi2 Cl6 S12
• SMILES: [Bi]1(Cl)(Cl)[Cl][Bi](Cl)(Cl)[Cl]1.c1c(c(cc2c1c1cc(SC)c(cc1c1cc(c(cc21)SC)SC)SC)SC)SC.c1c(c(cc2c1c1cc(SC)c(cc1c1cc(c(cc21)SC)SC)SC)SC)SC
• 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: 7.7535 ± 0.0003 Å
• b: 13.8362 ± 0.0005 Å
• c: 14.0188 ± 0.0005 Å
• α: 107.763 ± 0.001°
• β: 98.73 ± 0.001°
• γ: 97.02 ± 0.001°
• Cell volume: 1392.76 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0229
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No