Information card for entry 2000025

Structure parameters

• Formula: C122 H230 P6 S8 W6
• Calculated formula: C122 H230 P6 S8 W6
• SMILES: [P]([W]1234567[S]8[W]9%10%11%12%132([S]1[W]12%14%157%13([P](C7CCCCC7)(C7CCCCC7)C7CCCCC7)[S]7[W]%13%16%175%14([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)([S]5[W]%14%11%157%16([P](C7CCCCC7)(C7CCCCC7)C7CCCCC7)([S]9[W]68%12%175%14([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)[S]4%13)[S]%102)[S]31)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.CCCCCCC.CCCCCCC
• Title of publication: Ligand Substitution Reactions of W6S8L6 with Tricyclohexylphosphine (L = 4-tert-Butylpyridine or n-Butylamine): 31P NMR and Structural Studies of W6S8(PCy3)n(4-tert-butylpyridine)6-n (0 < n <= 6) Complexes
• Authors of publication: Song Jin; D. Venkataraman; Francis J. DiSalvo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2747 - 2757
• a: 15.0729 ± 0.0001 Å
• b: 15.2558 ± 0.0001 Å
• c: 16.0623 ± 0.0002 Å
• α: 62.161 ± 0.001°
• β: 78.813 ± 0.001°
• γ: 73.48°
• Cell volume: 3123.04 ų
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1443
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for all reflections: 0.946
• Goodness-of-fit parameter for significantly intense reflections: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No