Information card for entry 7106301

Structure parameters

• Common name: MB-II-194
• Chemical name: bergman05
• Formula: C22 H16 Cl2 N2
• Calculated formula: C22 H16 Cl2 N2
• SMILES: c1c(c2ccccc2[nH]1)c1c2ccccc2c2ccccc2n1.C(Cl)Cl
• Title of publication: A Facile, Metal- and Solvent Free, Autoxidative Coupling of Quinolines with Indoles and Pyrroles
• Authors of publication: Mikael Brasse; Jonathan Ellman; Robert Bergman
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5019
• a: 8.5493 ± 0.001 Å
• b: 9.389 ± 0.0011 Å
• c: 22.288 ± 0.002 Å
• α: 90°
• β: 97.85 ± 0.007°
• γ: 90°
• Cell volume: 1772.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No