Information card for entry 7230074

Structure parameters

• Formula: C26 H34 Mn N3 O5 S2
• Calculated formula: C26 H34 Mn N3 O5 S2
• SMILES: [Mn]123(N=C=S)(Oc4c(OCC)cccc4C=[N]1CC(C)(C[N]2=Cc1cccc(c1O3)OCC)C)[O]=S(C)C
• Title of publication: Methylene spacer regulated variation in conformation of tetradentate N2O2 donor Schiff bases trapped in manganese(iii) complexes
• Authors of publication: Sarkar, Nandita; Drew, Michael G. B.; Harms, Klaus; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1077
• a: 12.5031 ± 0.0006 Å
• b: 14.6639 ± 0.0007 Å
• c: 15.1065 ± 0.0008 Å
• α: 90°
• β: 90.903 ± 0.004°
• γ: 90°
• Cell volume: 2769.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1621
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No