Information card for entry 4117060

Structure parameters

• Formula: C28 H65 F6 Ni2 P5 S
• Calculated formula: C28 H65 F6 Ni2 P5 S
• SMILES: [Ni]123([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)S[Ni]12([H]3)[P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Room-Temperature Desulfurization of Dibenzothiophene Mediated by [(i-Pr2PCH2)2NiH]2
• Authors of publication: David A. Vicic; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 10855 - 10856
• a: 16.3477 ± 0.0001 Å
• b: 16.6742 ± 0.0002 Å
• c: 17.2145 ± 0.0001 Å
• α: 118.508 ± 0.001°
• β: 92.706 ± 0.001°
• γ: 104.855 ± 0.001°
• Cell volume: 3905.41 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.1176
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No