Information card for entry 7107343

Structure parameters

• Formula: C27 H32 Br Cl2 F6 O2 Ru2 Sb
• Calculated formula: C27 H32 Br Cl2 F6 O2 Ru2 Sb
• SMILES: c1(ccc(cc1)C1=[O][Ru]234567([cH]8[c]2([cH]3[cH]4[c]5([cH]68)C)C(C)C)[Cl][Ru]23456([cH]8[c]2([cH]3[cH]4[c]5([cH]68)C)C(C)C)(O1)[Cl]7)Br.[F-][Sb](F)(F)(F)(F)F
• Title of publication: Regioselective synthesis of isocoumarins by ruthenium-catalyzed aerobic oxidative cyclization of aromatic acids with alkynes
• Authors of publication: Ravi Kiran Chinnagolla; Masilamani Jeganmohan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2030
• a: 12.7425 ± 0.0016 Å
• b: 23.711 ± 0.003 Å
• c: 10.2862 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3107.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.571
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No