Information card for entry 7153239

Structure parameters

• Formula: C70 H96 Br2 N12
• Calculated formula: C70 H96 Br2 N12
• SMILES: c12C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c(cc1)[nH]2)(C)C)cc5)(C)C)cc4)(C)C)cc3)(C)C.n1(c[n+](cc1)C)CCCCCCn1c[n+](C)cc1.[Br-].c12C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c([nH]2)cc1)(C)C)cc5)(C)C)cc4)(C)C)cc3)(C)C.[Br-]
• Title of publication: Bis-cation salt complexation by meso-octamethylcalix[4]pyrrole: linking complexes in solution and in the solid state.
• Authors of publication: Caltagirone, Claudia; Bill, Nathan L.; Gross, Dustin E.; Light, Mark E.; Sessler, Jonathan L.; Gale, Philip A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 96 - 99
• a: 10.8915 ± 0.0007 Å
• b: 16.6068 ± 0.0012 Å
• c: 18.233 ± 0.0011 Å
• α: 90°
• β: 103.519 ± 0.004°
• γ: 90°
• Cell volume: 3206.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No