Information card for entry 4343058

Structure parameters

• Formula: C52 H62 O11 Zr2
• Calculated formula: C52 H62 O11 Zr2
• SMILES: [Zr]12345678([OH][Zr]9%10%11%12%13([OH]1)([O]=C(O3)c1ccccc1)([O]=C(O9)c1ccccc1)(OC(=[O]4)c1ccccc1)[c]1([c]%12([c]%13([c]%10([c]%111C)C)C)C)C)([O]=C(O2)c1ccccc1)[c]1([c]5([c]8([c]7([c]61C)C)C)C)C.O(CC)CC
• 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: 10.4657 ± 0.0001 Å
• b: 11.8773 ± 0.0002 Å
• c: 20.0321 ± 0.0002 Å
• α: 91.861 ± 0.001°
• β: 91.039 ± 0.001°
• γ: 98.42 ± 0.001°
• Cell volume: 2461.28 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No