Information card for entry 7708131

Structure parameters

• Chemical name: (n6-p-tetramethylphenilendiamine)(n5-pentamethylcyclopentadienyl)ruthenium Hexafluorophosphate
• Formula: C20 H31 F6 N2 P Ru
• Calculated formula: C20 H31 F6 N2 P Ru
• SMILES: [Ru]123456789([cH]%10[cH]5[c]6([cH]4[cH]3[c]1%10N(C)C)N(C)C)[c]1([c]2(C)[c]8(C)[c]9([c]71C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, structures, and reactivity of isomers of [RuCp*(1,4-(Me₂N)₂C₆H₄)]₂.
• Authors of publication: Longhi, Elena; Risko, Chad; Bacsa, John; Khrustalev, Victor; Rigin, Sergei; Moudgil, Karttikay; Timofeeva, Tatiana V.; Marder, Seth R.; Barlow, Stephen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 37
• Pages of publication: 13020 - 13030
• a: 7.3432 ± 0.0017 Å
• b: 17.294 ± 0.004 Å
• c: 17.914 ± 0.004 Å
• α: 90°
• β: 100.443 ± 0.003°
• γ: 90°
• Cell volume: 2237.3 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.0525
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No