Information card for entry 7056347

Structure parameters

• Common name: S113
• Formula: C27 H35 Mn N3 O8 S
• Calculated formula: C27 H35 Mn N3 O8 S
• Title of publication: The importance of unconventional C‒H•••π(SCN) interactions in stabilizing the unexpected syn/anti arrangement of pendant alkoxy side arms in two manganese(IV) Schiff base complexes: Exploration of catechol oxidase and phenoxazinone synthase like activities
• Authors of publication: Chattopadhyay, Shouvik; Sarkar, Nandita; Harms, Klaus; Frontera, Antonio
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 10.7379 ± 0.0005 Å
• b: 14.9326 ± 0.0007 Å
• c: 18.4749 ± 0.0009 Å
• α: 90°
• β: 105.857 ± 0.002°
• γ: 90°
• Cell volume: 2849.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No