Information card for entry 8101984

Structure parameters

• Chemical name: (hydrido)(η^3^-butenyl)bis(η^5^-pentamethyl-cyclopentadienyl)zirconium
• Formula: C24 H38 Zr
• Calculated formula: C24 H38 Zr
• SMILES: [ZrH]123456789%10([c]%11([c]4([c]3([c]2([c]1%11C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C[CH]9=[CH]%10C
• Title of publication: Crystal structure of (hydrido)(η^3^-butenyl)-bis(η^5 ^-pentamethylcyclopentadienyl)zirconium, Zr(C~4~H~7~)[C~5~(CH~3~)~5~] ~2~(H)
• Authors of publication: Ernst, R. D.; Harvey, B. G.; Arif, A. M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 291 - 292
• a: 8.6524 ± 0.0003 Å
• b: 9.3669 ± 0.0002 Å
• c: 14.2269 ± 0.0005 Å
• α: 81.9771 ± 0.0018°
• β: 88.1165 ± 0.0016°
• γ: 72.5567 ± 0.0018°
• Cell volume: 1089.2 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No