Information card for entry 7112818

Structure parameters

• Formula: C8 H4 N3 O S2
• Calculated formula: C8 H4 N3 O S2
• SMILES: S1S[N]C(=N1)c1oc2ccccc2n1
• 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: 8.8334 ± 0.0001 Å
• b: 12.0493 ± 0.0002 Å
• c: 33.7548 ± 0.0004 Å
• α: 90°
• β: 90.891 ± 0.001°
• γ: 90°
• Cell volume: 3592.3 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No