Information card for entry 4302481

Structure parameters

• Formula: C24 H28 Cl4 Mn2 N8 O4
• Calculated formula: C24 H28 Cl4 Mn2 N8 O4
• SMILES: c1cccc2[n]1[Mn]1([OH]C)(Cl)([n]3cc(C4NCc5cccc[n]5[Mn]([n]5cc(C(NC2)=[O]1)ncc5)([O]=4)([OH]C)(Cl)Cl)ncc3)Cl
• Title of publication: Highly Efficient Isobutyraldehyde-Mediated Epoxidation of Cyclic Alkenes with Dioxygen Catalyzed by a Novel Dimeric Manganese(II) Complex Containing an Easy-to-Prepare Flexible Carboxamide Ligand
• Authors of publication: Hamid Reza Khavasi; Koroush Sasan; Mahtab Pirouzmand; Samad Nejad Ebrahimi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5593 - 5595
• a: 12.7836 ± 0.0012 Å
• b: 6.9523 ± 0.0006 Å
• c: 17.2215 ± 0.0016 Å
• α: 90°
• β: 106.194 ± 0.007°
• γ: 90°
• Cell volume: 1469.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No