Information card for entry 4037132

Structure parameters

• Formula: C76 H78 N6 O8
• Calculated formula: C76 H78 N6 O8
• Title of publication: Library of Azabenz-Annulated Core-Extended Perylene Derivatives with Diverse Substitution Patterns and Tunable Electronic and Optical Properties.
• Authors of publication: Schulze, Marcus; Philipp, Michael; Waigel, Waldemar; Schmidt, David; Würthner, Frank
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8394 - 8405
• a: 10.963 ± 0.0005 Å
• b: 18.4513 ± 0.0008 Å
• c: 33.0607 ± 0.0014 Å
• α: 97.697 ± 0.0016°
• β: 97.8872 ± 0.0016°
• γ: 100.97 ± 0.0016°
• Cell volume: 6414.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2239
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No