Information card for entry 4001564

Structure parameters

• Formula: C6 H13 Br2 N3
• Calculated formula: C6 H13 Br2 N3
• SMILES: [NH3+]CCCn1c[nH+]cc1.[Br-].[Br-]
• Title of publication: Novel 〈110〉-Oriented Organic−Inorganic Perovskite Compound Stabilized byN-(3-Aminopropyl)imidazole with Improved Optical Properties
• Authors of publication: Li, Y. Y.; Lin, C. K.; Zheng, G. L.; Cheng, Z. Y.; You, H.; Wang, W. D.; Lin, J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3463
• a: 20.0844 ± 0.0019 Å
• b: 7.9836 ± 0.0008 Å
• c: 13.0105 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2086.2 ± 0.3 ų
• Cell temperature: 466 ± 2 K
• Ambient diffraction temperature: 466 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No