Information card for entry 4003362

Structure parameters

• Formula: C18 H42 Bi2 I9 N3
• Calculated formula: C18 H42 Bi2 I9 N3
• Title of publication: Triiodide-Induced Band-Edge Reconstruction of a Lead-Free Perovskite-Derivative Hybrid for Strong Light Absorption
• Authors of publication: Zhang, Weichuan; Liu, Xitao; Li, Lina; Sun, Zhihua; Han, Shiguo; Wu, Zhenyue; Luo, Junhua
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 4081
• a: 30.1506 ± 0.0006 Å
• b: 8.6004 ± 0.0002 Å
• c: 16.1217 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4180.47 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No