Information card for entry 4113983

Structure parameters

• Formula: C25 H20 F3 N4 O3 Pt S
• Calculated formula: C25 H20 F3 N4 O3 Pt S
• SMILES: C12C=CC=CC2=[NH][Pt]2([N]=1c1ccccc1)[NH]=C1C(=[N]2c2ccccc2)C=CC=C1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Molecular and Electronic Structures of Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal-Metal Bonds
• Authors of publication: Diran Herebian; Eberhard Bothe; Frank Neese; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9116 - 9128
• a: 10.4524 ± 0.0004 Å
• b: 15.2095 ± 0.0008 Å
• c: 14.9194 ± 0.0008 Å
• α: 90°
• β: 98.982 ± 0.006°
• γ: 90°
• Cell volume: 2342.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.0636
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No