Information card for entry 7032032

Structure parameters

• Formula: C25 H28 Mn N5 Na0 O6 S2
• Calculated formula: C25 H27 Mn N5 O6 S2
• SMILES: N1(C(=O)c2cccc3C(N(c4sc5c(cccc5)n4)[Mn]1([OH]C)([OH]C)([OH]C)[n]23)=O)c1nc2c(s1)cccc2.OC
• Title of publication: Mononuclear complexes of amide-based ligands containing appended functional groups: role of secondary coordination spheres on catalysis.
• Authors of publication: Bansal, Deepak; Kumar, Gulshan; Hundal, Geeta; Gupta, Rajeev
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14865 - 14875
• a: 12.7166 ± 0.0004 Å
• b: 22.4097 ± 0.0008 Å
• c: 9.7068 ± 0.0003 Å
• α: 90°
• β: 100.694 ± 0.003°
• γ: 90°
• Cell volume: 2718.15 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No