Information card for entry 4084490

Structure parameters

• Chemical name: 10,11-dimethoxy-4H-cyclopenta[def]triphenylene
• Formula: C21 H16 O2
• Calculated formula: C21 H16 O2
• SMILES: O(c1cc2c3cccc4Cc5cccc(c5c34)c2cc1OC)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: 11.683 ± 0.005 Å
• b: 10.035 ± 0.005 Å
• c: 13.546 ± 0.005 Å
• α: 90°
• β: 113.796 ± 0.005°
• γ: 90°
• Cell volume: 1453.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.044
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No