Information card for entry 7126118

Structure parameters

• Formula: C6 Bi Cl3 I6 N3
• Calculated formula: C6 Bi Cl3 I6 N3
• 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: 26.2181 ± 0.0014 Å
• b: 8.6303 ± 0.0004 Å
• c: 13.2652 ± 0.0007 Å
• α: 90°
• β: 110.247 ± 0.004°
• γ: 90°
• Cell volume: 2816.1 ± 0.3 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1714
• Residual factor for significantly intense reflections: 0.1628
• Weighted residual factors for significantly intense reflections: 0.5177
• Weighted residual factors for all reflections included in the refinement: 0.5364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No