Information card for entry 1543675

Structure parameters

• Chemical name: 5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol dimethylformamide disolvate
• Formula: C40 H36 N2 O4
• Calculated formula: C40 H36 N2 O4
• SMILES: Oc1c2c(C3c4ccccc4C2c2ccccc32)c(O)c2c1C1c3ccccc3C2c2ccccc12.O=CN(C)C.O=CN(C)C
• Title of publication: 5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol dimethylformamide disolvate
• Authors of publication: Nozari, Mohammad; Kaur, Manpreet; Jasinski, Jerry P.; Addison, Anthony W.; Arabi Shamsabadi, Ahmad; Soroush, Masoud
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161130
• a: 9.3621 ± 0.0002 Å
• b: 11.3559 ± 0.0002 Å
• c: 15.192 ± 0.0003 Å
• α: 90°
• β: 98.0838 ± 0.0018°
• γ: 90°
• Cell volume: 1599.09 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes