Information card for entry 4036056

Structure parameters

• Common name: RCG-0191b
• Formula: C20.67 H14 N4 O2.33 S0.33
• Calculated formula: C20.6668 H14.0004 N4 O2.3334 S0.3334
• Title of publication: Synthesis of 5,12-Diazapentacenes and Their Properties.
• Authors of publication: Garcia, Rosalva C.; Pech, Matthew J.; Sommer, Roger D.; Gorman, Christopher B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 26.0163 ± 0.0018 Å
• b: 26.0163 ± 0.0018 Å
• c: 6.8761 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4030.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No