Information card for entry 7112817

Structure parameters

• Formula: C18 H6 F12 Mn N3 O5 S2
• Calculated formula: C18 H6 F12 Mn N3 O5 S2
• SMILES: [Mn]123(N4C(=NSS4)c4oc5ccccc5[n]14)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F
• Title of publication: High-spin supramolecular pair of Mn(II)/thiazyl radical complexes.
• Authors of publication: Fatila, Elisabeth M.; Goodreid, Jordan; Clérac, Rodolphe; Jennings, Michael; Assoud, Jalil; Preuss, Kathryn E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 6569 - 6571
• a: 10.999 ± 0.005 Å
• b: 18.698 ± 0.008 Å
• c: 12.089 ± 0.005 Å
• α: 90°
• β: 96.635 ± 0.006°
• γ: 90°
• Cell volume: 2469.6 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No