Information card for entry 7217876

Structure parameters

• Formula: C34 H33 Cl2 N11 O2
• Calculated formula: C34 H33 Cl2 N11 O2
• SMILES: Cc1cc(C)n(C(=c2ccc(=C(n3c(C)cc(C)n3)n3c(cc(C)n3)C)[nH]2)n2c(C)cc(C)n2)n1.c1(c(c(c(c(c1Cl)O)C#N)C#N)O)Cl
• 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: 8.1453 ± 0.0007 Å
• b: 12.1246 ± 0.001 Å
• c: 18.4077 ± 0.0016 Å
• α: 106.647 ± 0.003°
• β: 99.82 ± 0.003°
• γ: 94.826 ± 0.003°
• Cell volume: 1699.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No