Information card for entry 2229489

Structure parameters

• Chemical name: 9-[(2-Hydroxybenzylidene)amino]-11-(2-hydroxyphenyl)-10,13-diphenyl-8-oxa- 12-azoniatricyclo[7.3.1.0^2,7^]trideca-2(7),3,5-triene acetate ethanol disolvate
• Formula: C42 H46 N2 O7
• Calculated formula: C42 H46 N2 O7
• SMILES: [C@H]12c3ccccc3O[C@]([C@@H]([C@H]([NH2+]1)c1c(O)cccc1)c1ccccc1)([C@H]2c1ccccc1)/N=C/c1c(O)cccc1.OCC.OCC.C(=O)(C)[O-].[C@@H]12c3ccccc3O[C@@]([C@H]([C@@H]([NH2+]1)c1c(O)cccc1)c1ccccc1)([C@@H]2c1ccccc1)/N=C/c1c(O)cccc1.OCC.OCC.C(=O)(C)[O-]
• Title of publication: 9-[(2-Hydroxybenzylidene)amino]-11-(2-hydroxyphenyl)-10,13-diphenyl-8-oxa-12-azoniatricyclo[7.3.1.0^2,7^]trideca-2(7),3,5-triene acetate ethanol disolvate
• Authors of publication: Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Soldatova, Svetlana A.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o560 - o561
• a: 13.5464 ± 0.001 Å
• b: 20.1124 ± 0.0015 Å
• c: 14.2535 ± 0.0011 Å
• α: 90°
• β: 105.118 ± 0.002°
• γ: 90°
• Cell volume: 3749 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0805
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes