Information card for entry 4078365

Structure parameters

• Common name: [H(CpCo)3(1,1-Ph2-ethane)]+[CF3COO]- . H2O
• Formula: C31 H32 Co3 F3 O3
• Calculated formula: C31 H30 Co3 F3 O3
• SMILES: [Co]12345678([Co]9%10%11%12%13%14%15([Co]%16%17%18%19%201([CH]1[CH]%10=[CH]9[CH]3=[C]2([CH]%16=1)C(C)c1ccccc1)([H]4%11)[cH]1[cH]%17[cH]%18[cH]%19[cH]%201)[cH]1[cH]%15[cH]%14[cH]%13[cH]%121)[cH]1[cH]5[cH]6[cH]7[cH]81.C(F)(F)(F)C(=O)[O-].O
• Title of publication: Organometallic Cluster Complexes with Face-Capping Arene Ligands. 8. Nucleophilic Reactivity of Cluster Complexes with Face-Capping Arene Ligands: Metal vs Ligand Protonation†
• Authors of publication: Wadepohl, Hubert; Calhorda, Maria José; Herrmann, Michael; Jost, Christof; Lopes, Pedro E. M.; Pritzkow, Hans
• Journal of publication: Organometallics
• Year of publication: 1996
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5622
• a: 8.995 ± 0.006 Å
• b: 23.659 ± 0.015 Å
• c: 12.756 ± 0.008 Å
• α: 90°
• β: 98.67 ± 0.05°
• γ: 90°
• Cell volume: 2684 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections: 0.1744
• Weighted residual factors for significantly intense reflections: 0.1537
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for significantly intense reflections: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No