Information card for entry 4062836

Structure parameters

• Formula: C70 H110 Al2 O4 Zr2
• Calculated formula: C70 H110 Al2 O4 Zr2
• SMILES: C1(=C(C2=[O][Al](OC(C3=C([Zr]456789%10%11([c]%12([c]4(C)[c]%11([c]%10([c]9%12C)C)C)C)([c]4([c]5([c]6([c]7([c]84C)C)C)C)C)C(=C3)C)C)=[O][Al](O2)(CC(C)C)CC(C)C)(CC(C)C)CC(C)C)C=C([Zr]234567891([c]1([c]2(C)[c]7([c]6([c]51C)C)C)C)[c]1([c]4([c]3(C)[c]9([c]81C)C)C)C)C)C
• Journal of publication: Organometallics
• Year of publication: 2004
• a: 9.463 ± 0.002 Å
• b: 14.051 ± 0.003 Å
• c: 14.259 ± 0.003 Å
• α: 88.73 ± 0.03°
• β: 72.43 ± 0.03°
• γ: 70.69 ± 0.03°
• Cell volume: 1699.4 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1107
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No