Information card for entry 1543685

Structure parameters

• Formula: C40 H44 N2 O4
• Calculated formula: C40 H44 N2 O4
• SMILES: O=C1N(C(=O)c2c3c4c1c1cccccc1c4C(=O)N(C(=O)c3c1c2ccccc1)CCCCCCCC)CCCCCCCC
• Title of publication: Biazulene diimides: a new building block for organic electronic materials
• Authors of publication: Xin, Hanshen; Ge, Congwu; Yang, Xiaodi; Gao, Honglei; Yang, Xiaochun; Gao, Xike
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 6701
• a: 10.124 ± 0.002 Å
• b: 10.455 ± 0.003 Å
• c: 17.03 ± 0.004 Å
• α: 90.017 ± 0.005°
• β: 94.225 ± 0.007°
• γ: 109.592 ± 0.006°
• Cell volume: 1693 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1956
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No