Information card for entry 7251131

Structure parameters

• Formula: C16 H32 Bi2 Br10 N4 O2
• Calculated formula: C16 H32 Bi2 Br10 N4 O2
• Title of publication: Comprehensive structural and DFT analysis of a newly synthesized bismuth-based organic-inorganic hybrid material: in-depth insights into vibrational, optical, and photoluminescence properties of (C₈H₁₄N₂)₂[Bi₂Br₁₀]·2H₂O.
• Authors of publication: Alibi, Amin; Elleuch, Nour; Shova, Sergiu; Lhoste, Jerome; Duval, Guillaume; Boujelbene, Mohamed
• Journal of publication: RSC advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 40439 - 40455
• a: 10.6409 ± 0.0002 Å
• b: 12.0862 ± 0.0002 Å
• c: 14.1356 ± 0.0004 Å
• α: 90°
• β: 108.685 ± 0.003°
• γ: 90°
• Cell volume: 1722.14 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No