Information card for entry 2312037

Structure parameters

• Chemical name: Bis(η^5^-cyclopentadienyl)(fluorodimethylsilyl)hydrido(iododimethylsilyl)niobium
• Formula: C14 H23 F I Nb Si2
• Calculated formula: C14 H23 F I Nb Si2
• SMILES: [NbH]12345678([Si](I)(C)C)([Si](F)(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Crystal structure and DFT calculations of Cp₂NbH(SiIMe₂)(SiFMe₂): an asymmetric bis(silyl) niobocene hydride complex.
• Authors of publication: Rodriguez, Sara M.; Motta, Ysidro N.; Hill, Michael R.; Oelke, Laura M.; Carter, Carly C.; Cundari, Thomas R.; Yousufuddin, Muhammed
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 158 - 163
• a: 15.1427 ± 0.001 Å
• b: 8.9369 ± 0.001 Å
• c: 26.143 ± 0.002 Å
• α: 90°
• β: 98.304 ± 0.002°
• γ: 90°
• Cell volume: 3500.8 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes