Information card for entry 4349508

Structure parameters

• Formula: C20 H20 Cl3 In N2 O7
• Calculated formula: C20 H20 Cl3 In N2 O7
• SMILES: [In]12(Cl)(Cl)(Cl)([O]=C(O1)c1[nH+]c3c(cc1)cccc3)[O]=C(O2)c1[nH+]c2c(cc1)cccc2.O.O.O
• Title of publication: Self-assembly of two supramolecular indium(iii) metal‒organic frameworks for reversible iodine capture and large band gap change semiconductor behavior
• Authors of publication: Du, Xi; Fan, Ruiqing; Fan, Jizhuang; Qiang, Liangsheng; Song, Yang; Dong, Yuwei; Xing, Kai; Wang, Ping; Yang, Yulin
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1480
• a: 12.6427 ± 0.0013 Å
• b: 12.643 Å
• c: 14.7501 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2357.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No