Information card for entry 4306272

Structure parameters

• Formula: C40 H40 F10 N2 Pt S2
• Calculated formula: C40 H40 F10 N2 Pt S2
• SMILES: [Pt]12(N(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)S2)c2c(c(c(c(c2F)F)F)F)F)N(c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)S1)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Molecular and Electronic Structure of the Square Planar Bis(o-amidobenzenethiolato)iron(III) Anion and Its Bis(o-quinoxalinedithiolato)iron(III) Analogue
• Authors of publication: Nabarun Roy; Stephen Sproules; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10911 - 10920
• a: 5.9917 ± 0.0002 Å
• b: 16.5057 ± 0.0005 Å
• c: 21.1653 ± 0.0007 Å
• α: 90°
• β: 101.414 ± 0.003°
• γ: 90°
• Cell volume: 2051.79 ± 0.12 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No