Information card for entry 4079055

Structure parameters

• Formula: C19 H26 Br Ta
• Calculated formula: C19 H26 Br Ta
• SMILES: [Ta]123456789%10(Br)([cH]%11[cH]1[cH]2[cH]3[c]4%11C(C)(C)[c]15[cH]6[c]7([cH]8[c]9([cH]%101)C)C)CCC
• 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: 14.9723 ± 0.0004 Å
• b: 14.9723 ± 0.0004 Å
• c: 15.2555 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3419.8 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No