Information card for entry 7216033

Structure parameters

• Formula: C35 H49 Cl3 N6
• Calculated formula: C35 H49 Cl3 N6
• SMILES: c12ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(C(C)(C)c5cc(c[nH]5)C1(C)C)[nH]4)[nH]3)[nH]2.CCn1cc[n+](c1)C.[Cl-].C(Cl)Cl
• Title of publication: Organic salt inclusion: the first crystal structures of anion complexes of N-confused calix[4]pyrrole
• Authors of publication: Bates, Gareth W.; Kostermans, Maarten; Dehaen, Wim; Gale, Philip A.; Light, Mark E.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 444
• a: 10.5513 ± 0.0019 Å
• b: 15.868 ± 0.002 Å
• c: 10.5844 ± 0.0019 Å
• α: 90°
• β: 100.578 ± 0.006°
• γ: 90°
• Cell volume: 1742 ± 0.5 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: 0.1819
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7203397
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No