Information card for entry 7039770

Structure parameters

• Formula: C52 H60 Cl2 Mn N8 O10
• Calculated formula: C52 H60 Cl2 Mn N8 O10
• SMILES: CC(C)(c1cc2c(c(c1)/C=[NH+]/CCc1ncccc1)O[Mn]134([N](=C2)CCc2[n]1cccc2)[N](=Cc1cc(C(C)(C)C)cc(c1O4)/C=[NH+]/CCc1ncccc1)CCc1[n]3cccc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity.
• Authors of publication: Adhikary, Jaydeep; Chakraborty, Aratrika; Dasgupta, Sanchari; Chattopadhyay, Shyamal Kumar; Kruszynski, Rafał; Trzesowska-Kruszynska, Agata; Stepanović, Stepan; Gruden-Pavlović, Maja; Swart, Marcel; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 12409 - 12422
• a: 19.971 ± 0.002 Å
• b: 40.861 ± 0.006 Å
• c: 13.081 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10675 ± 3 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No