Information card for entry 7109363

Structure parameters

• Formula: C49 H42 Cl F9 Mn2 N10 O13 S3
• Calculated formula: C49 H42 Cl F9 Mn2 N10 O13 S3
• SMILES: [Mn]1234([N](C(c5[n]1cccc5)c1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1)OS(=O)(=O)C(F)(F)F.[Mn]1234([N](C(c5[n]1cccc5)c1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.Cl(=O)(=O)(=O)[O-]
• Title of publication: Spectroscopic properties and reactivity of a mononuclear oxomanganese(IV) complex
• Authors of publication: Domenick F. Leto; Rena Ingram; Victor W. Day; Timothy A. Jackson
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5378
• a: 10.178 ± 0.003 Å
• b: 19.832 ± 0.005 Å
• c: 14.229 ± 0.004 Å
• α: 90°
• β: 107.156 ± 0.004°
• γ: 90°
• Cell volume: 2744.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No