Information card for entry 4002977

Structure parameters

• Formula: C6 H24 Bi2 I10 N4 O2
• Calculated formula: C6 H24 Bi2 I10 N4 O2
• SMILES: C(CC[NH3+])[NH3+].[I]1[Bi]([I][Bi]1(I)(I)(I)I)(I)(I)(I)I.O.C(CC[NH3+])[NH3+].O
• Title of publication: Zero-Dimensional Lead-Free Hybrid Perovskite-like Material with a Quantum-Well Structure
• Authors of publication: Pious, Johnpaul K.; Katre, Ankita; Muthu, Chinnadurai; Chakraborty, Sudip; Krishna, Swathi; Nair, Vijayakumar C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 1941
• a: 14.7769 ± 0.0007 Å
• b: 14.7769 ± 0.0007 Å
• c: 13.6748 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2585.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No