Information card for entry 4060302

Structure parameters

• Formula: C28 H15 B Cl2 F15 O Ta
• Calculated formula: C28 H15 B Cl2 F15 O Ta
• SMILES: [Ta]1234(Cl)(Cl)(O[B](c5c(F)c(F)c(F)c(F)c5F)(c5c(F)c(F)c(F)c(F)c5F)c5c(F)c(F)c(F)c(F)c5F)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Trapping Unstable Terminal Ta-O Multiple Bonds of Monocyclopentadienyl Tantalum Complexes with a Lewis Acid
• Authors of publication: Sánchez-Nieves, Javier; Frutos, Luis M.; Royo, Pascual; Castaño, Obis; Herdtweck, Eberhardt
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 8
• Pages of publication: 2004 - 2007
• a: 10.6113 ± 0.0001 Å
• b: 11.2399 ± 0.0001 Å
• c: 13.7102 ± 0.0002 Å
• α: 88.8081 ± 0.0005°
• β: 69.2081 ± 0.0005°
• γ: 74.7048 ± 0.0005°
• Cell volume: 1469.76 ± 0.03 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No