Information card for entry 7063116

Structure parameters

• Formula: C15 H10 Br N
• Calculated formula: C15 H10 Br N
• SMILES: Brc1cccc(c2nc3c(cc2)cccc3)c1
• Title of publication: Ruthenium complexes of redox non-innocent aryl-azo-oximes for catalytic α-alkylation of ketones and synthesis of 2-substituted quinolines
• Authors of publication: Halder, Supriyo; Naskar, Srijita; Jana, Debashis; Kanrar, Gopal; Pramanik, Kausikisankar; Ganguly, Sanjib
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 18
• Pages of publication: 8181 - 8194
• a: 12.9655 ± 0.0008 Å
• b: 7.7095 ± 0.0005 Å
• c: 12.0726 ± 0.0008 Å
• α: 90°
• β: 100.591 ± 0.002°
• γ: 90°
• Cell volume: 1186.19 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0807
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No