Information card for entry 7052061

Structure parameters

• Formula: C37 H50 Cl N O14
• Calculated formula: C37 H50 Cl N O14
• SMILES: c12cc(c(c(c1O)O)O)C(c1cc(c(c(c1O)O)O)C(c1cc(c(c(c1O)O)O)C(c1cc(c(c(c1O)O)O)C2C)C)C)C.[NH+](C)(C)C.[Cl-].OC.OC
• Title of publication: Complexation of C-methyl pyrogallarene with small quaternary and tertiary alkyl ammonium cations
• Authors of publication: Antti Åhman; Minna Luostarinen; Kari Rissanen; Maija Nissinen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 169
• a: 13.9176 ± 0.0007 Å
• b: 15.1093 ± 0.0009 Å
• c: 18.6526 ± 0.001 Å
• α: 90°
• β: 109.008 ± 0.003°
• γ: 90°
• Cell volume: 3708.5 ± 0.4 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1739
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No