Information card for entry 7217873

Structure parameters

• Formula: C16 H17 N5 O2
• Calculated formula: C16 H17 N5 O2
• SMILES: Cc1cc(C)n(C(=O)c2ccc(C(=O)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: 19.167 ± 0.006 Å
• b: 4.5557 ± 0.0015 Å
• c: 18.226 ± 0.006 Å
• α: 90°
• β: 100.72 ± 0.01°
• γ: 90°
• Cell volume: 1563.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No