Information card for entry 1571699

Structure parameters

• Common name: A2H3OInCl6,H2O
• Chemical name: A2H3OInCl6,H2O
• Formula: C16 H25 Cl6 In N2 O4
• Calculated formula: C16 H25 Cl6 In N2 O4
• SMILES: [In]([Cl-])([Cl-])(Cl)(Cl)([Cl-])Cl.O.[OH3+].O=C(c1c([NH3+])cccc1)C.O=C(c1c([NH3+])cccc1)C
• Title of publication: High-efficiency color-tunable ultralong room-temperature phosphorescence from organic–inorganic metal halides via synergistic inter/intramolecular interactions
• Authors of publication: Zhou, Lei; Li, Kailei; Chang, Yuanyuan; Yao, Yuan; Peng, Yuqi; Li, Ming; He, Rongxing
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 10046 - 10055
• a: 7.3505 ± 0.0006 Å
• b: 9.0364 ± 0.0006 Å
• c: 18.556 ± 0.0014 Å
• α: 89.703 ± 0.004°
• β: 88.498 ± 0.004°
• γ: 82.907 ± 0.004°
• Cell volume: 1222.67 ± 0.16 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No