Information card for entry 1515175

Structure parameters

• Formula: C44 H57 I2 N7 O
• Calculated formula: C44 H57 I2 N7 O
• SMILES: [I-].[I-].[nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C)c2cc[n+](cc2)C)cc4)(C)C)cc3)(C)c2cc[n+](cc2)C)cc1)(C)C.O(CC)CC.N#CC
• Title of publication: A dicationic calix[4]pyrrole derivative and its use for the selective recognition and displacement-based sensing of pyrophosphate
• Authors of publication: Sokkalingam, Punidha; Kim, Dong Sub; Hwang, Hyonseok; Sessler, Jonathan L.; Lee, Chang-Hee
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1819
• a: 9.249 ± 0.0008 Å
• b: 36.15 ± 0.002 Å
• c: 14.659 ± 0.0014 Å
• α: 90°
• β: 109.97 ± 0.003°
• γ: 90°
• Cell volume: 4606.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.646
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No