Information card for entry 7251747

Structure parameters

• Formula: C30 H42 Bi3 Br6 Cl15 N18
• Calculated formula: C30 H42 Bi3 Br6 Cl15 N18
• Title of publication: A new hybrid bismuth chloride semiconductor (C₅H₇BrN₃)₆(BiCl₅)₃: powder XRD, optical properties, and DFT investigation.
• Authors of publication: Jridi, Chaima; Elleuch, Nour; Shova, Sergiu; Lhoste, Jerome; Amiard, Frédéric; Boujelbene, Mohamed
• Journal of publication: RSC advances
• Year of publication: 2026
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 6299 - 6313
• a: 10.9543 ± 0.0005 Å
• b: 16.4575 ± 0.0007 Å
• c: 19.2722 ± 0.0008 Å
• α: 114.469 ± 0.004°
• β: 92.108 ± 0.004°
• γ: 92.067 ± 0.004°
• Cell volume: 3155.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No