Information card for entry 2243037

Structure parameters

• Chemical name: Poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-caesium] hemihydrate]
• Formula: C5 H15 Br3 Cs N2 O0.5
• Calculated formula: C5 H15 Br3 Cs N2 O0.5
• SMILES: [Cs+].[Br-].[Br-].[Br-].O.[NH2+]1CC[NH+](CC1)C
• Title of publication: Syntheses and crystal structures of a new family of hybrid perovskites: C~5~H~14~N~2~·<i>A</i>Br~3~·0.5H~2~O (<i>A</i> = K, Rb, Cs)
• Authors of publication: Ferrandin, Sarah; Slawin, Alexandra M. Z.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1243 - 1248
• a: 13.61 ± 0.003 Å
• b: 9.7201 ± 0.0019 Å
• c: 9.977 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.9 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 38
• Hermann-Mauguin space group symbol: A m m 2
• Hall space group symbol: A 2 -2
• Residual factor for all reflections: 0.0136
• Residual factor for significantly intense reflections: 0.0134
• Weighted residual factors for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.0289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes