Information card for entry 4102841

Structure parameters

• Formula: C88 H98
• Calculated formula: C88 H98
• SMILES: c1(c2cc(cc3c2c2c4c1cc(cc4c1ccc4c5cc(cc6c(c7c8c(c56)c5c6c(c8cc(c7)C(C)(C)C)ccc3c6c2c1c45)c1c(cc(cc1C)C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C)C)C.CCCCCC.CCCCCC
• Title of publication: Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures
• Authors of publication: Akihito Konishi; Yasukazu Hirao; Masayoshi Nakano; Akihiro Shimizu; Edith Botek; Benoît Champagne; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Kouzou Matsumoto; Hiroyuki Kurata; Takashi Kubo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11021 - 11023
• a: 7.542 ± 0.003 Å
• b: 12.024 ± 0.005 Å
• c: 19.024 ± 0.009 Å
• α: 86.392 ± 0.014°
• β: 81.246 ± 0.015°
• γ: 86.001 ± 0.015°
• Cell volume: 1698.5 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No