Information card for entry 4121252

Structure parameters

• Formula: C151 H131 Cl9
• Calculated formula: C151 H131 Cl9
• Title of publication: Dibenzoheptazethrene Isomers with Different Biradical Characters: An Exercise of Clar's Aromatic Sextet Rule in Singlet Biradicaloids
• Authors of publication: Zhe Sun; Sangsu Lee; Kyu Hyung Park; Xiaojian Zhu; Wenhua Zhang; Bin Zheng; Pan Hu; Zebing Zeng; Soumyajit Das; Yuan Li; Chunyan Chi; Run-Wei Li; Kuo-Wei Huang; Jun Ding; Dongho Kim; Jishan Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18229 - 18236
• a: 15.5797 ± 0.0007 Å
• b: 19.5366 ± 0.0009 Å
• c: 22.6289 ± 0.0011 Å
• α: 71.38 ± 0.002°
• β: 76.171 ± 0.002°
• γ: 67.194 ± 0.002°
• Cell volume: 5964.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1199
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No