Information card for entry 7218748

Structure parameters

• Formula: C26 H30 N2 O2
• Calculated formula: C26 H30 N2 O2
• SMILES: [N](=O)(C(C)(C)C)c1ccc(c2ccc(cc2)c2ccc(cc2)[N](=O)C(C)(C)C)cc1
• 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: 8.8404 ± 0.0002 Å
• b: 8.9886 ± 0.0003 Å
• c: 13.346 ± 0.0004 Å
• α: 90°
• β: 94.802 ± 0.002°
• γ: 90°
• Cell volume: 1056.79 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0718
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No