Information card for entry 7203254

Structure parameters

• Formula: C36 H48 Br N5
• Calculated formula: C36 H48 Br N5
• SMILES: CC1(c2ccc(C(c3[nH]c(C(c4ccc(C(c5ccc1[nH]5)(C)C)[nH]4)(C)C)cc3)(C)C)[nH]2)C.c1cccc[n+]1CCC.[Br-]
• Title of publication: Ionic liquid?calix[4]pyrrole complexes: pyridinium inclusion in the calixpyrrole cup
• Authors of publication: Bates, Gareth W.; Gale, Philip A.; Light, Mark E.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 300
• a: 10.6105 ± 0.0004 Å
• b: 16.9689 ± 0.0009 Å
• c: 18.5412 ± 0.001 Å
• α: 90°
• β: 105.356 ± 0.003°
• γ: 90°
• Cell volume: 3219.1 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No