Information card for entry 4343056

Structure parameters

• Formula: C52 H60 O11 Zr2
• Calculated formula: C52 H60 O11 Zr2
• 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: 10.2375 ± 0.0012 Å
• b: 11.8312 ± 0.0013 Å
• c: 19.967 ± 0.002 Å
• α: 93.212 ± 0.004°
• β: 90.816 ± 0.006°
• γ: 97.995 ± 0.004°
• Cell volume: 2390.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0516
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No