Information card for entry 1515993

Structure parameters

• Formula: C29 H20 O
• Calculated formula: C29 H20 O
• SMILES: O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Exploring cyclopentadienone antiaromaticity: charge density studies of various tetracyclones.
• Authors of publication: Pal, Rumpa; Mukherjee, Somnath; Chandrasekhar, S.; Guru Row, T. N.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 19
• Pages of publication: 3479 - 3489
• a: 24.2504 ± 0.0002 Å
• b: 8.1885 ± 0.0001 Å
• c: 21.5299 ± 0.0003 Å
• α: 90°
• β: 110.491 ± 0.001°
• γ: 90°
• Cell volume: 4004.78 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No