Information card for entry 7216034

Structure parameters

• Formula: C37 H53 Cl3 N6
• Calculated formula: C37 H53 Cl3 N6
• SMILES: c12c[nH]c(C(C)(C)c3ccc(C(C)(C)c4ccc(C(C)(C)c5ccc(C1(C)C)[nH]5)[nH]4)[nH]3)c2.Cn1cc[n+](c1)CCCC.C(Cl)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: 10.586 ± 0.0011 Å
• b: 15.88 ± 0.0017 Å
• c: 21.868 ± 0.002 Å
• α: 90°
• β: 94.452 ± 0.002°
• γ: 90°
• Cell volume: 3665 ± 0.6 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: 0.1131
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.6709 Å
• Diffraction radiation type: synchrotron
• Duplicate of: 7203398
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No