Information card for entry 7153580

Structure parameters

• Formula: C24 H31 Cl2 Mn N5 O
• Calculated formula: C24 H31 Cl2 Mn N5 O
• SMILES: C1c2cccc[n]2[Mn]234(Cl)[NH]1[C@H]1[C@@H](CCCC1)[N]2(Cc1cccc[n]31)Cc1cccc[n]41.[Cl-].O
• Title of publication: Catalytic and mechanistic studies into the epoxidation of styrenes using manganese complexes of structurally similar polyamine ligands.
• Authors of publication: Ilyashenko, Gennadiy; De Faveri, Giorgio; Follier, Thomas; Al-Safadi, Rawan; Motevalli, Majid; Watkinson, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1124 - 1134
• a: 9.567 ± 0.0009 Å
• b: 15.054 ± 0.0015 Å
• c: 9.7671 ± 0.0013 Å
• α: 90°
• β: 119.292 ± 0.002°
• γ: 90°
• Cell volume: 1226.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No