Information card for entry 2004138

Structure parameters

• Chemical name: Bis(η^5^-Cyclopentadienyl)zirkonium(2-n-butyl)acetylid Dimer
• Formula: C32 H38 Zr2
• Calculated formula: C32 H38 Zr2
• SMILES: [Zr]123456789%10([C](#[C]5[Zr]5%11%12%13%14%15%16%17%18([C]6#[C]5CCCC)([cH]5[cH]%15[cH]%14[cH]%13[cH]%125)[cH]5[cH]%11[cH]%18[cH]%17[cH]%165)CCCC)([cH]5[cH]4[cH]3[cH]2[cH]15)[cH]1[cH]7[cH]%10[cH]9[cH]81
• Title of publication: Bis(η^5^-Cyclopentadienyl)zirkonium(2-<i>n</i>-butyl)acetylid Dimer
• Authors of publication: Heshmatpour, F.; Wocadlo, S.; Massa, W.; Dehnicke, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2225 - 2227
• a: 9.503 ± 0.003 Å
• b: 8.05 ± 0.001 Å
• c: 18.033 ± 0.002 Å
• α: 90°
• β: 98.68 ± 0.02°
• γ: 90°
• Cell volume: 1363.7 ± 0.5 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 3
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections: 0.907
• Goodness-of-fit parameter for significantly intense reflections: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No