Information card for entry 4344961

Structure parameters

• Formula: C3 H18 Bi2 I9 N3
• Calculated formula: C3 H18 Bi2 I9 N3
• SMILES: [Bi]12([I][Bi]([I]1)([I]2)(I)(I)I)(I)(I)I.[NH3+]C.[NH3+]C.[NH3+]C
• Title of publication: Polar Nature of (CH3NH3)3Bi2I9 Perovskite-Like Hybrids.
• Authors of publication: Kamminga, Machteld E.; Stroppa, Alessandro; Picozzi, Silvia; Chislov, Mikhail; Zvereva, Irina A.; Baas, Jacob; Meetsma, Auke; Blake, Graeme R.; Palstra, Thomas T. M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 33 - 41
• a: 8.4729 ± 0.0017 Å
• b: 14.663 ± 0.003 Å
• c: 21.347 ± 0.004 Å
• α: 90°
• β: 90.08 ± 0.03°
• γ: 90°
• Cell volume: 2652.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No