Information card for entry 7713318

Structure parameters

• Formula: C18 H27.5 Bi Br6 N3 O S
• Calculated formula: C18 H27.5 Bi Br6 N3 O S
• Title of publication: Second harmonic generation from symmetry breaking stimulated by mixed organic cations in zero-dimensional hybrid metal halides.
• Authors of publication: Cao, Jindong; Liu, Kunjie; Quan, Mingzhen; Hou, An; Jiang, Xingxing; Lin, Zheshuai; Zhao, Jing; Liu, Quanlin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 9.8987 ± 0.0006 Å
• b: 16.3369 ± 0.0012 Å
• c: 17.8274 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2882.9 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No