Information card for entry 4317218

Structure parameters

• Formula: C26 H21 F3 Mn0 N6 O3 S
• Calculated formula: C26 H21 F3 N6 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1(C(c2ncccc2)c2ncccc2)c[n+](C(c2ncccc2)c2ncccc2)cc1
• Title of publication: First-Row Transition Metal Complexes of the Strongly Donating Pentadentate Ligand PY4Im
• Authors of publication: Jeremy M. Smith; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11223 - 11230
• a: 8.9991 ± 0.0005 Å
• b: 10.1653 ± 0.0005 Å
• c: 14.7052 ± 0.0007 Å
• α: 88.19 ± 0.002°
• β: 88.327 ± 0.002°
• γ: 69.325 ± 0.002°
• Cell volume: 1257.71 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No