Information card for entry 7217877

Structure parameters

• Formula: C26 H31 N9
• Calculated formula: C26 H31 N9
• SMILES: Cc1cc(C)n(C(=c2ccc(=C(n3c(C)cc(C)n3)n3c(C)cc(C)n3)[nH]2)n2c(C)cc(C)n2)n1
• Title of publication: Unsubstituted Quinoidal Pyrrole and its Reaction with Oxygen, Charge Transfer and Palladium(II) Complexes via DDQ Oxidation
• Authors of publication: Mani, Ganesan; Ghorai, Debasish
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 23.991 ± 0.004 Å
• b: 8.3841 ± 0.0013 Å
• c: 25.825 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5194.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.222
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No