Information card for entry 4003361

Structure parameters

• Formula: C12 H28 Bi0.5 I4.5 N2
• Calculated formula: C12 H28 Bi0.5 I4.5 N2
• 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: 8.5348 ± 0.0003 Å
• b: 10.2038 ± 0.0004 Å
• c: 14.0759 ± 0.0006 Å
• α: 91.017 ± 0.003°
• β: 102.753 ± 0.003°
• γ: 100.403 ± 0.003°
• Cell volume: 1173.82 ± 0.08 ų
• Cell temperature: 290.01 ± 0.1 K
• Ambient diffraction temperature: 290.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No