Information card for entry 7021272

Structure parameters

• Formula: C28 H24 I3 N5 O10
• Calculated formula: C28 H20 I3 N5 O10
• SMILES: c1cc(ccn1)c1[nH]c(c(c2ccncc2)[nH+]1)c1ccncc1.C(=O)(c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1)O.[I-](I)I.O.O
• 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: 7.272 ± 0.005 Å
• b: 12.781 ± 0.005 Å
• c: 18.105 ± 0.005 Å
• α: 78.165 ± 0.005°
• β: 83.855 ± 0.005°
• γ: 75.892 ± 0.005°
• Cell volume: 1594.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No