Information card for entry 7116364

Structure parameters

• Formula: C30 H28 Cl6 Fe2 N2 O
• Calculated formula: C30 H28 Cl6 Fe2 N2 O
• SMILES: [Fe](Cl)(O[Fe](Cl)(Cl)Cl)(Cl)Cl.[N+]1(=Cc2ccccc2CC1)c1ccccc1.[N+]1(=Cc2ccccc2CC1)c1ccccc1
• Title of publication: The direct alpha-C(sp3)-H functionalisation of N-aryl tetrahydroisoquinolinesvia an iron-catalysed aerobic nitro-Mannich reaction and continuous flow processing
• Authors of publication: Martin Brzozowski; Jose A. Forni; G. Paul Savage; Anastasios Polyzos
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 334
• a: 10.588 ± 0.002 Å
• b: 11.729 ± 0.002 Å
• c: 26.02 ± 0.005 Å
• α: 90°
• β: 91.42 ± 0.03°
• γ: 90°
• Cell volume: 3230.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No