Information card for entry 2232918

Structure parameters

• Chemical name: (5<i>R</i>,10<i>S</i>,15<i>R</i>)-<i>rel</i>-5,10,15-trimethyl-10,15- dihydro-5<i>H</i>-tribenzo[<i>a</i>,<i>f</i>,<i>k</i>]trindene
• Formula: C30 H24
• Calculated formula: C30 H24
• SMILES: [C@@H]1(c2ccccc2c2c3[C@@H](c4ccccc4c3c3[C@H](c4ccccc4c3c12)C)C)C.[C@H]1(c2ccccc2c2c3[C@H](c4ccccc4c3c3[C@@H](c4ccccc4c3c12)C)C)C
• Title of publication: (5<i>RS</i>,10<i>SR</i>,15<i>RS</i>)-Trimethyltruxene
• Authors of publication: Thomas, Kandace R.; Dhar, Raj K.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3494
• a: 8.6755 ± 0.0002 Å
• b: 18.286 ± 0.0004 Å
• c: 12.8206 ± 0.0003 Å
• α: 90°
• β: 96.007 ± 0.001°
• γ: 90°
• Cell volume: 2022.69 ± 0.08 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 2
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes