Information card for entry 7116554

Structure parameters

• Common name: tetrahexyloxy rubicenoid pentacene
• Chemical name: tetrahexyloxy bisindenofused pentacene
• Formula: C59 H70 O5
• Calculated formula: C59 H70 O5
• Title of publication: Bisindeno-annulated pentacenes with exceptionally high photo-stability and ordered molecular packing: simple synthesis by a regio-selective Scholl reaction
• Authors of publication: Arun Naibi Lakshminarayana; Jingjing Chang; Jie Luo; Bin Zheng; Kuo-Wei Huang; Chunyan Chi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3604
• a: 4.6842 ± 0.0005 Å
• b: 14.8758 ± 0.0015 Å
• c: 17.803 ± 0.0018 Å
• α: 107.779 ± 0.005°
• β: 94.984 ± 0.005°
• γ: 91.886 ± 0.005°
• Cell volume: 1174.5 ± 0.2 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: 0.0702
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No