Information card for entry 4079057

Structure parameters

• Formula: C45 H28 B F20 Ta
• Calculated formula: C45 H28 B F20 Ta
• SMILES: [Ta]123456789%10([cH]%13[cH]1[cH]2[cH]3[c]4%13C(C)(C)[c]15[cH]6[c]7([cH]8[c]9([cH]%101)C)C)C1CCCC1.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: ansa-Cyclopentadienyl-Arene Tantalum Complexes: Structure and Reactivity of Neutral, Cationic, and Dicationic Derivatives
• Authors of publication: Otten, Edwin; Meetsma, Auke; Hessen, Bart
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6071
• a: 10.801 ± 0.005 Å
• b: 14.004 ± 0.007 Å
• c: 26.883 ± 0.014 Å
• α: 90°
• β: 97.749 ± 0.008°
• γ: 90°
• Cell volume: 4029 ± 3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1254
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No