Information card for entry 2021132

Structure parameters

• Chemical name: <i>catena</i>-Poly[tris(piperazinediium) [μ-iodido-triiodidosodium] triiodide monohydrate]
• Formula: C12 H38 I7 N6 Na O
• Calculated formula: C12 H38 I7 N6 Na O
• SMILES: C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.[I-].[I-].[I-].[I-].[I-].[Na+].[I-].[I-].O
• Title of publication: Three-dimensional organic‒inorganic hybrid sodium halide perovskite: C~4~H~12~N~2~·NaI~3~ and a hydrogen-bonded supramolecular three-dimensional network in 3C~4~H~12~N~2~·NaI~4~·3I·H~2~O
• Authors of publication: Chen, Xiao-Gang; Gao, Ji-Xing; Hua, Xiu-Ni; Liao, Wei-Qiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 12.186 ± 0.002 Å
• b: 22.828 ± 0.005 Å
• c: 12.214 ± 0.002 Å
• α: 90°
• β: 111.89 ± 0.03°
• γ: 90°
• Cell volume: 3152.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes