Information card for entry 7013981

Structure parameters

• Formula: C17 H31 P Zr
• Calculated formula: C17 H31 P Zr
• SMILES: [Zr]12345678([P](C)(C)C)([CH2]=[C]1([CH]2=[C]3(C4)C)C)[CH2]=[C]5([CH]6=[C]7(C8)C)C
• Title of publication: Syntheses and structural systematics of trialkylphosphine complexes of open titanocenes, zirconocenes and hafnocenes.
• Authors of publication: Harvey, Benjamin G.; Basta, Rehan; Arif, Atta M.; Ernst, Richard D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1221 - 1226
• a: 7.9971 ± 0.0001 Å
• b: 15.5057 ± 0.0003 Å
• c: 15.0008 ± 0.0003 Å
• α: 90°
• β: 102.46 ± 0.001°
• γ: 90°
• Cell volume: 1816.3 ± 0.06 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No