Information card for entry 4300887

Structure parameters

• Chemical name: 4,4'-di-tert-butylbipyridine-(1,4,7-trithiacyclononane)platinum(II) bis(hexafluorophosphate) nitromethane solvate
• Formula: C25 H39 F12 N3 O2 P2 Pt S3
• Calculated formula: C25 H39 F12 N3 O2 P2 Pt S3
• SMILES: [Pt]12([n]3c(c4[n]2ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)[S]2CC[S]1CCSCC2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=N(=O)C
• Title of publication: Intramolecular Metal...Sulfur Interactions of Platinum(II) 1,4,7-Trithiacyclononane Complexes with Bipyridyl Ligands: The Relationship between Molecular and Electronic Structures
• Authors of publication: Tyler W. Green; Rachel Lieberman; Neal Mitchell; Jeanette A. Krause Bauer; William B. Connick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1955 - 1965
• a: 11.5422 ± 0.0007 Å
• b: 11.61 ± 0.0007 Å
• c: 13.6052 ± 0.0009 Å
• α: 85.902 ± 0.001°
• β: 89.675 ± 0.001°
• γ: 74.942 ± 0.001°
• Cell volume: 1755.9 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No