Information card for entry 7035305

Structure parameters

• Formula: C42 H44 Mn2 N6 O4 S2
• Calculated formula: C42 H44 Mn2 N6 O4 S2
• SMILES: [Mn]1234(N=C=S)[N](=C(CC)c5c(O2)cccc5)CC[N]1=C(CC)c1c(cccc1)[O]3[Mn]123(N=C=S)[N](=C(CC)c5c(O2)cccc5)CC[N]1=C(CC)c1c(cccc1)[O]34
• Title of publication: Tuning of exchange coupling by the Mn-O distance and phenoxido bridging angle: an experimental and theoretical study of the family of Mn(iii) dimers with salen type ligands.
• Authors of publication: Seth, Piya; Giri, Sanjib; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12863 - 12870
• a: 8.4538 ± 0.0018 Å
• b: 20.424 ± 0.004 Å
• c: 11.755 ± 0.003 Å
• α: 90°
• β: 93.05 ± 0.002°
• γ: 90°
• Cell volume: 2026.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No