Information card for entry 7056346

Structure parameters

• Common name: S116
• Formula: C22 H27 Cl3 Mn N2 O7
• Calculated formula: C22 H27 Cl3 Mn N2 O7
• 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
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 8053 - 8065
• a: 6.9737 ± 0.0005 Å
• b: 10.1021 ± 0.0007 Å
• c: 10.3328 ± 0.0007 Å
• α: 66.047 ± 0.002°
• β: 73.622 ± 0.002°
• γ: 73.682 ± 0.002°
• Cell volume: 626.64 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No