Information card for entry 7710249

Structure parameters

• Formula: C54 H84 Cl9 In N6
• Calculated formula: C54 H84 Cl9 In N6
• SMILES: [In]([Cl-])(Cl)([Cl-])(Cl)(Cl)[Cl-].[Cl-].[Cl-].[Cl-].[NH3+]C[C@@H](C)c1ccccc1.[NH3+]C[C@H](c1ccccc1)C.[NH3+]C[C@H](c1ccccc1)C.[NH3+]C[C@@H](C)c1ccccc1.[NH3+]C[C@H](c1ccccc1)C.[NH3+]C[C@H](c1ccccc1)C
• Title of publication: 0D Chiral Hybrid Indium(III) Halides for Second Harmonic Generation
• Authors of publication: Qi, Siming; Ge, Fei; Han, Xiao; Cheng, Puxin; Shi, Rongchao; Liu, Chao; Zheng, Yongshen; Xin, Mingyang; Xu, Jialiang
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 17.0073 ± 0.0002 Å
• b: 17.0073 ± 0.0002 Å
• c: 39.207 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9821.2 ± 0.2 ų
• Cell temperature: 100.3 ± 0.8 K
• Ambient diffraction temperature: 100.3 ± 0.8 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No