Information card for entry 7203255

Structure parameters

• Formula: C36 H48 Cl3 N5
• Calculated formula: C36 H48 Cl3 N5
• SMILES: [nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1cc2)(C)C)cc5)(C)C)cc4)(C)C)cc3)(C)C.c1cccc[n+]1CC.C(Cl)Cl.[Cl-]
• 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: 10.3713 ± 0.0004 Å
• b: 16.0168 ± 0.0006 Å
• c: 10.5997 ± 0.0002 Å
• α: 90°
• β: 99.974 ± 0.002°
• γ: 90°
• Cell volume: 1734.16 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No