Information card for entry 2013216

Structure parameters

• Chemical name: Meso-5,5,7,12,12,14-hexamethyl-1,4-diaza-8,11-diazoniumcyclotetradecane bis(2-naphthoate) ethanol disolvate
• Formula: C42 H64 N4 O6
• Calculated formula: C42 H64 N4 O6
• SMILES: C1CNC(C[C@H](C)[NH2+]CCNC(C[C@H]([NH2+]1)C)(C)C)(C)C.[O-]C(=O)c1cc2ccccc2cc1.OCC.O=C([O-])c1cc2ccccc2cc1.OCC
• Title of publication: <i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4-diaza-8,11-diazoniacyclotetradecane bis(2-naphthoate) ethanol disolvate: centrosymmetric five-component aggregates linked into sheets by C—H···π(arene) hydrogen bonding
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o147 - o149
• a: 10.9563 ± 0.0004 Å
• b: 10.9584 ± 0.0005 Å
• c: 17.1665 ± 0.0008 Å
• α: 90°
• β: 101.446 ± 0.002°
• γ: 90°
• Cell volume: 2020.08 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.082
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes