Information card for entry 7239092

Structure parameters

• Formula: C53.33 H40 Br2 Cl1.74 O0.75
• Calculated formula: C53.3333 H40 Br2 Cl1.746 O0.751333
• Title of publication: A soluble bispentacenequinone precursor for creation of directly 6,6′-linked bispentacenes and a tetracyanobipentacenequinodimethane
• Authors of publication: Tanaka, Kazuki; Aratani, Naoki; Kuzuhara, Daiki; Sakamoto, Sadaaki; Okujima, Tetsuo; Ono, Noboru; Uno, Hidemitsu; Yamada, Hiroko
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 35
• Pages of publication: 15310
• a: 41.93 ± 0.004 Å
• b: 15.3835 ± 0.0014 Å
• c: 18.8623 ± 0.0018 Å
• α: 90°
• β: 102.912 ± 0.001°
• γ: 90°
• Cell volume: 11859.1 ± 1.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1482
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.279
• Weighted residual factors for all reflections included in the refinement: 0.3153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No