Information card for entry 7126117

Structure parameters

• Formula: C6 H24 Bi I6 N3
• Calculated formula: C6 H24 Bi I6 N3
• SMILES: [Bi]([I-])([I-])(I)([I-])(I)I.[NH3+]CC.[NH3+]CC.[NH3+]CC
• 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: 8.952 ± 0.0003 Å
• b: 29.5398 ± 0.0008 Å
• c: 11.8481 ± 0.0004 Å
• α: 90°
• β: 93.269 ± 0.003°
• γ: 90°
• Cell volume: 3128.02 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.255
• Residual factor for significantly intense reflections: 0.2278
• Weighted residual factors for significantly intense reflections: 0.623
• Weighted residual factors for all reflections included in the refinement: 0.6567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No