Information card for entry 4345115

Structure parameters

• Common name: Guanidinium Tin Iodide
• Formula: C H6 I3 N3 Sn
• Calculated formula: C H6 I3 N3 Sn
• SMILES: C(=[NH2+])(N)N.C(=[NH2+])(N)N.[I]1[Sn]2[I][Sn]1[I]2.[Sn](I)([I-])(I)(I)([I-])I.C(=[NH2+])(N)N
• Title of publication: Structure-Band Gap Relationships in Hexagonal Polytypes and Low-Dimensional Structures of Hybrid Tin Iodide Perovskites.
• Authors of publication: Stoumpos, Constantinos C.; Mao, Lingling; Malliakas, Christos D.; Kanatzidis, Mercouri G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 56 - 73
• a: 9.3309 ± 0.0003 Å
• b: 9.3309 ± 0.0003 Å
• c: 21.546 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1624.59 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No