Information card for entry 4343055

Structure parameters

• Formula: C48 H50 Cl2 O8 Zr2
• Calculated formula: C48 H50 Cl2 O8 Zr2
• SMILES: C1(c2ccccc2)=[O][Zr]23456(OC(c7ccccc7)=[O][Zr]789%10%11(O1)([O]=C(c1ccccc1)O7)(Cl)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)([O]=C(c1ccccc1)O2)([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)Cl
• 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: 7.959 ± 0.002 Å
• b: 16.265 ± 0.004 Å
• c: 17.243 ± 0.004 Å
• α: 90°
• β: 100.383 ± 0.004°
• γ: 90°
• Cell volume: 2195.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No