Information card for entry 7041081

Structure parameters

• Chemical name: bis(cyclopentadienyl)hafnium(cloro)(tert-butoxide)
• Formula: C14 H19 Cl Hf O
• Calculated formula: C14 H19 Cl Hf O
• SMILES: [Hf]12345678(Cl)(OC(C)(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Reaction environment and ligand lability in group 4 Cp2MXY (X, Y = Cl, OtBu) complexes.
• Authors of publication: Boyde, Nicholas C.; Rightmire, Nicholas R.; Bierschenk, Eric J.; Steelman, Grant W.; Hanusa, Timothy P.; Brennessel, William W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18635 - 18642
• a: 15.264 ± 0.0003 Å
• b: 12.0177 ± 0.0003 Å
• c: 15.8499 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2907.48 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No