Information card for entry 7245346

Structure parameters

• Chemical name: [MDABCO]RbBr3
• Formula: C7 H16 Br3 N2 Rb
• Calculated formula: C7 H16 Br3 N2 Rb
• SMILES: [Rb+].[Br-].[Br-].[N+]12(CC[NH+](CC1)CC2)C.[Br-]
• Title of publication: Materials discovery and design limits in MDABCO perovskites
• Authors of publication: Gale, Samuel David; Lloyd, Harry James; Male, Louise; Warren, Mark R.; Saunders, Lucy K.; Anderson, P. A.; Yeung, Hamish Hei-Man
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 14.1838 ± 0.001 Å
• b: 9.9322 ± 0.0006 Å
• c: 9.6159 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1354.65 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No