Information card for entry 2013169

Structure parameters

• Chemical name: 2,7,12,17-tetraoxa-3,4;5,6;13,14;15,16-tetrabenzodispiro[8.1.8.0]nonadecane
• Formula: C31 H26 O4
• Calculated formula: C31 H26 O4
• SMILES: O1CC2(COc3c(c4c1cccc4)cccc3)C1(COc3c(cccc3)c3c(OC1)cccc3)C2
• Title of publication: 2,7,12,17-Tetraoxa-3,4:5,6:13,14:15,16-tetrabenzodispiro[8.1.8.0]nonadecane
• Authors of publication: Stadnicka, Katarzyna; Szlachcic, Paweł
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o129 - o131
• a: 12.4954 ± 0.0004 Å
• b: 13.0617 ± 0.0005 Å
• c: 14.9097 ± 0.0007 Å
• α: 90°
• β: 103.484 ± 0.0013°
• γ: 90°
• Cell volume: 2366.35 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes