Information card for entry 7217875

Structure parameters

• Formula: C26 H31 N9 O
• Calculated formula: C26 H31 N9 O
• SMILES: Cc1cc(C)n(C(=O)c2ccc(C(n3c(C)cc(C)n3)(n3c(C)cc(C)n3)n3c(C)cc(C)n3)[nH]2)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: 19.389 ± 0.003 Å
• b: 13.8717 ± 0.0017 Å
• c: 9.8796 ± 0.0012 Å
• α: 90°
• β: 104.655 ± 0.004°
• γ: 90°
• Cell volume: 2570.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1961
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No