Information card for entry 4079056

Structure parameters

• Formula: C76 H43 B2 F40 O3 Ta
• Calculated formula: C76 H43 B2 F40 O3 Ta
• SMILES: [Ta]123456789%10([O]%11CCCC%11)([O]%11CCCC%11)[cH]%11[c]4([cH]3[cH]2[cH]1%11)C(C)(C)[c]15[cH]6[c]7([cH]8[c]9([cH]%101)C)C.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.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.O1CCCC1
• 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: 20.626 ± 0.003 Å
• b: 14.384 ± 0.002 Å
• c: 24.493 ± 0.004 Å
• α: 90°
• β: 104.323 ± 0.002°
• γ: 90°
• Cell volume: 7040.8 ± 1.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.083
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No