Information card for entry 4343059

Structure parameters

• Formula: C72 H84 Cl6 O10 Zr4
• Calculated formula: C72 H84 Cl6 O10 Zr4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]162345(O[Zr]23457(OC(=[O]1)c1ccccc1)([O]=C(O[Zr]189%10%11%12([O]=C(O2)c2ccccc2)(O[Zr]2%13%14%15(Cl)([c]%16([c]%15([c]2([c]%13([c]%14%16C)C)C)C)C)([Cl]%12)(Cl)[O]=C(O%11)c2ccccc2)[c]2([c]%10([c]9([c]8([c]12C)C)C)C)C)c1ccccc1)([c]1([c]3([c]4([c]5([c]71C)C)C)C)C)[Cl]6)(Cl)Cl)C)C)C)C.c1ccccc1
• Title of publication: Synthesis of Carboxylate Cp*Zr(IV) Species: Toward the Formation of Novel Metallocavitands.
• Authors of publication: Daigle, Maxime; Bi, Wenhua; Légaré, Marc-André; Morin, Jean-François; Fontaine, Frédéric-Georges
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5547 - 5555
• a: 12.1886 ± 0.0001 Å
• b: 38.8446 ± 0.0005 Å
• c: 24.5475 ± 0.0003 Å
• α: 90°
• β: 99.873 ± 0.001°
• γ: 90°
• Cell volume: 11450.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No