Information card for entry 4034987

Structure parameters

• Common name: DiMeMonoPhIndenotetracene
• Chemical name: 2-methyl-10-phenyl-9-(p-tolyl)indeno[1,2,3-fg]tetracene
• Formula: C38 H26
• Calculated formula: C37.791 H27.261
• SMILES: c1cccc2c(c3c(c4ccccc4c4c3c(c12)c1ccc(cc41)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes.
• Authors of publication: Purvis, Lafe J.; Gu, Xingxian; Ghosh, Soumen; Zhang, Zhuoran; Cramer, Christopher J.; Douglas, Christopher J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1828 - 1841
• a: 7.2443 ± 0.0004 Å
• b: 21.6508 ± 0.0013 Å
• c: 31.7616 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4981.6 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No