Information card for entry 2204678

Structure parameters

• Chemical name: 2-(4-tert-Butylbenzyl)-3-phenylinden-1-one
• Formula: C26 H24 O
• Calculated formula: C26 H24 O
• SMILES: O=C1C(=C(c2ccccc12)c1ccccc1)Cc1ccc(cc1)C(C)(C)C
• Title of publication: 2-(4-<i>tert</i>-Butylbenzyl)-3-phenylinden-1-one
• Authors of publication: Karban, James W.; Morgan, Jennifer L.; Dees, Johnna M.; Klausmeyer, Kevin K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2304 - o2305
• a: 10.0255 ± 0.0003 Å
• b: 10.1273 ± 0.0004 Å
• c: 19.4485 ± 0.0006 Å
• α: 90°
• β: 91.931 ± 0.002°
• γ: 90°
• Cell volume: 1973.51 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.137
• 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: Yes