Information card for entry 7126120

Structure parameters

• Formula: C6 H24 Bi Cl6 N3
• Calculated formula: C6 H24 Bi Cl6 N3
• SMILES: [Bi](Cl)([Cl-])(Cl)([Cl-])([Cl-])Cl.[NH3+]CC.C(C)[NH3+].C(C)[NH3+]
• Title of publication: Halogen substitution regulates the phase transition temperature and band gap of semiconductor compounds.
• Authors of publication: Li, Hui-Hui; Wang, Chang-Feng; Wu, Ya-Xing; Jiang, Fan; Shi, Chao; Ye, Heng-Yun; Zhang, Yi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1697 - 1700
• a: 11.5267 ± 0.0003 Å
• b: 7.8653 ± 0.0002 Å
• c: 21.5333 ± 0.0005 Å
• α: 90°
• β: 103.831 ± 0.002°
• γ: 90°
• Cell volume: 1895.62 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No