Information card for entry 2023517

Structure parameters

• Chemical name: <i>exo</i>-1,2,3,5-Tetraphenyl-1a',9b'-dihydrospiro[bicyclo[3.1.0]hexane-6,1'-cyclopropa[<i>l</i>]phenanthren]-2-en-4-one
• Formula: C44 H30 O
• Calculated formula: C44 H30 O
• SMILES: O=C1C(=C([C@]2([C@@]1([C@@]12[C@H]2c3c(c4c([C@@H]12)cccc4)cccc3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C(=C([C@@]2([C@]1([C@]12[C@@H]2c3c(c4c([C@H]12)cccc4)cccc3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure, computational study, and Hirshfeld analysis of exo-1,2,3,5-tetraphenyl-1a',9b'-dihydrospiro[bicyclo[3.1.0]hexane-6,1′-cyclopropa[l]phenanthren]-2-en-4-one
• Authors of publication: Roth, Alexander D.; Thamattoor, Dasan M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 554 - 558
• a: 12.9873 ± 0.0003 Å
• b: 13.2021 ± 0.0003 Å
• c: 17.91 ± 0.0004 Å
• α: 90°
• β: 95.796 ± 0.001°
• γ: 90°
• Cell volume: 3055.14 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.1193
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No