Information card for entry 4036057

Structure parameters

• Common name: RCG0192a-1
• Formula: C32 H38 N4
• Calculated formula: C32 H38 N4
• SMILES: c1(Nc2ccc(cc2)CCCCCC)c(cc(c(c1)C#N)Nc1ccc(cc1)CCCCCC)C#N
• 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: 4.6765 ± 0.0002 Å
• b: 8.8636 ± 0.0004 Å
• c: 16.2126 ± 0.0008 Å
• α: 94.8546 ± 0.0018°
• β: 96.969 ± 0.0018°
• γ: 97.109 ± 0.002°
• Cell volume: 658.53 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0704
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No