Information card for entry 2021131

Structure parameters

• Chemical name: Poly[piperazinediium [tri-μ-iodido-sodium]]
• Formula: C4 H12 I3 N2 Na
• Calculated formula: C4 H12 I3 N2 Na
• SMILES: [I-].[I-].[Na+].[I-].[NH2+]1CC[NH2+]CC1
• 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: 9.842 ± 0.006 Å
• b: 9.309 ± 0.006 Å
• c: 12.538 ± 0.008 Å
• α: 90°
• β: 93.45 ± 0.009°
• γ: 90°
• Cell volume: 1146.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes