Information card for entry 4084488

Structure parameters

• Chemical name: 2,6-Di(tert-butyl)-9,10-dimethoxy-4H-cyclopenta[def]triphenylene
• Formula: C29 H32 O2
• Calculated formula: C29 H32 O2
• SMILES: O(c1cc2c3cc(cc4Cc5cc(cc(c2cc1OC)c5c34)C(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: 6.9545 ± 0.0009 Å
• b: 12.281 ± 0.002 Å
• c: 14.82 ± 0.002 Å
• α: 105.9 ± 0.02°
• β: 102.93 ± 0.02°
• γ: 104.51 ± 0.02°
• Cell volume: 1118.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1803
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.2825
• Weighted residual factors for all reflections included in the refinement: 0.3478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No