Information card for entry 4084489

Structure parameters

• Chemical name: 2,6-Di(tert-butyl)-4H-cyclopenta[def]triphenylene
• Formula: C27 H28
• Calculated formula: C27 H28
• SMILES: c1c(cc2Cc3cc(cc4c5ccccc5c1c2c34)C(C)(C)C)C(C)(C)C
• Title of publication: Site Selectivity of [RuCp*]+Complexation in Cyclopenta[def]triphenylenes
• Authors of publication: Hoggard, Bryce R.; Larsen, Christopher B.; Lucas, Nigel T.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6200
• a: 14.1125 ± 0.0003 Å
• b: 11.9094 ± 0.0003 Å
• c: 12.4655 ± 0.0003 Å
• α: 90°
• β: 93.508 ± 0.002°
• γ: 90°
• Cell volume: 2091.17 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No