Information card for entry 7061408

Structure parameters

• Chemical name: 5,11-bis(4-nitrophenyl)-6,12-diphenyltetracene
• Formula: C42 H26 N2 O4
• Calculated formula: C42 H26 N2 O4
• Title of publication: The crystalline state of rubrene materials: intermolecular recognition, isomorphism, polymorphism, and periodic bond-chain analysis of morphologies
• Authors of publication: Moret, Massimo; Gavezzotti, Angelo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 7626 - 7637
• a: 7.1522 ± 0.0001 Å
• b: 8.3752 ± 0.0002 Å
• c: 13.2773 ± 0.0003 Å
• α: 88.436 ± 0.005°
• β: 79.276 ± 0.004°
• γ: 82.799 ± 0.004°
• Cell volume: 775.26 ± 0.03 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: 0.1705
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No