Information card for entry 7239087

Structure parameters

• Formula: C45 H25 Cl3 O2
• Calculated formula: C45 H25 Cl3 O2
• 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: 11.4108 ± 0.0003 Å
• b: 11.8461 ± 0.0003 Å
• c: 13.6538 ± 0.0003 Å
• α: 83.843 ± 0.001°
• β: 66.38 ± 0.001°
• γ: 84.23 ± 0.001°
• Cell volume: 1677.9 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No