Information card for entry 7021271

Structure parameters

• Formula: C28 H20 I N5 O8
• Calculated formula: C28 H20 I N5 O8
• SMILES: [I-].OC(=O)c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O.n1ccc(c2[nH]c(c3ccncc3)c([nH+]2)c2ccncc2)cc1
• Title of publication: Supramolecular isomerism, single-crystal to single-crystal transformation induced by release of in situ generated I2 between two supramolecular frameworks.
• Authors of publication: Meng, Xing; Song, Xue-Zhi; Song, Shu-Yan; Su, Sheng-Qun; Zhu, Min; Hao, Zhao-Min; Zhao, Shu-Na; Zhang, Hong-Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5619 - 5622
• a: 20.546 ± 0.005 Å
• b: 18.782 ± 0.005 Å
• c: 13.957 ± 0.005 Å
• α: 90°
• β: 100.677 ± 0.005°
• γ: 90°
• Cell volume: 5293 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No