Information card for entry 7010294

Structure parameters

• Formula: C21 H21 Cr F6 P
• Calculated formula: C21 H21 Cr F6 P
• SMILES: [Cr]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[c]4([cH]5[cH]6%12)c1ccc(cc1)C)[cH]1[cH]7[cH]8[cH]9[cH]%10[c]1%11C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, redox chemistry and EPR spectroscopy of the mixed-sandwich complexes (η-arene)(η-cycloheptatrienyl)metal(z+) (M = Cr or Mo; z = 1 or 2): crystal structures of the redox pair [Cr(η-C6H5Me)(η-C7H6C6H4Me-4)][PF6]n (n = 1 or 2)
• Authors of publication: Beddoes, Roy L.; Elwell, Mark S.; Mabbs, Frank E.; McInnes, Eric J. L.; Roberts, Andrew; Sarwar, M. Fahad; Whiteley, Mark W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 4669
• a: 13.019 ± 0.003 Å
• b: 27.297 ± 0.008 Å
• c: 11.095 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3942.9 ± 1.8 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for all reflections: 2.762
• Goodness-of-fit parameter for significantly intense reflections: 3.402
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No