Information card for entry 4512445

Structure parameters

• Formula: C38 H28 O4
• Calculated formula: C38 H28 O4
• SMILES: c1cccc2c(c3c(c4ccccc4c(c3c(c12)c1oc(cc1)C)c1oc(cc1)C)c1oc(cc1)C)c1oc(cc1)C
• Title of publication: Characterization of New Rubrene Analogues with Heteroaryl Substituents
• Authors of publication: Mamada, Masashi; Katagiri, Hiroshi; Sakanoue, Tomo; Tokito, Shizuo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 442
• a: 8.5037 ± 0.0018 Å
• b: 13.244 ± 0.002 Å
• c: 14.277 ± 0.003 Å
• α: 62.458 ± 0.008°
• β: 80.781 ± 0.011°
• γ: 74.581 ± 0.01°
• Cell volume: 1373.1 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0582
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No