Information card for entry 4080586

Structure parameters

• Formula: C36 H52 Cl5 Li O2 Zr2
• Calculated formula: C36 H52 Cl5 Li O2 Zr2
• SMILES: [Cl]1[Zr]23456789%10([Cl][Zr]%11%12%13%14%15%16%171([Cl]2)([Cl][Li]([O]1CCCC1)([O]1CCCC1)[Cl]3)[c]1([c]%11([c]%12([c]2%13[c]%14([c]%15([c]%16([c]%1712)C)C)C)C)C)C)[c]1([c]4([c]5([c]26[c]7([c]8([c]9([c]%1012)C)C)C)C)C)C
• Title of publication: Synthesis and Characterization of Group 4 Permethylpentalene Dichloride Complexes
• Authors of publication: Cooper, Robert T.; Chadwick, F. Mark; Ashley, Andrew E.; O’Hare, Dermot
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2228
• a: 12.285 ± 0.0002 Å
• b: 12.7036 ± 0.0002 Å
• c: 12.6985 ± 0.0003 Å
• α: 90°
• β: 102.181 ± 0.0009°
• γ: 90°
• Cell volume: 1937.15 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No