Information card for entry 2007419

Structure parameters

• Formula: C68 H79 N3 O11
• Calculated formula: C68 H79 N3 O11
• SMILES: Oc1c2cccc1Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.Oc1c2cccc1Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.[NH2+]1CCCCC1.[NH2+]1CCCCC1.N#CC.O.O.O
• Title of publication: Calix[4]arene Piperidinium Salt
• Authors of publication: Nachtigall, Francine F.; Vencato, Ivo; Lazzarotto, Márcio; Nome, Faruk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1007 - 1010
• a: 11.159 ± 0.002 Å
• b: 16.21 ± 0.003 Å
• c: 16.807 ± 0.003 Å
• α: 87.58 ± 0.03°
• β: 81.48 ± 0.03°
• γ: 80.65 ± 0.03°
• Cell volume: 2966.2 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No