Information card for entry 7218749

Structure parameters

• Formula: C40 H42 N2 O6
• Calculated formula: C40 H42 N2 O6
• SMILES: c12c3cc(c4ccc([N](C(C)(C)C)=O)cc4)cc2c(c(c2c1c(cc(c2)c1ccc([N](=O)C(C)(C)C)cc1)c(c3OC)OC)OC)OC
• Title of publication: "Tschitschibabin type biradicals": benzenoid or quinoid?
• Authors of publication: Ravat, Prince; Baumgarten, Martin
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 983 - 991
• a: 18.1306 ± 0.0008 Å
• b: 11.2298 ± 0.0003 Å
• c: 17.6135 ± 0.0008 Å
• α: 90°
• β: 113.427 ± 0.0018°
• γ: 90°
• Cell volume: 3290.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No