Information card for entry 4343060

Structure parameters

• Formula: C61 H72 Br3 Cl6 O8 Zr4
• Calculated formula: C61 H72 Br3 Cl6 O8 Zr4
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14([Cl][Zr]9%15%16%17%18([Cl]1)([O]=C(O%10)c1ccc(Br)cc1)(OC(=[O]2)c1ccc(Br)cc1)[c]1([c]%18([c]%15([c]%16([c]%171C)C)C)C)C)(O4)([O]=C(O3)c1ccc(Br)cc1)[c]1([c]%14([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]5([c]6([c]8([c]71C)C)C)C)C.[Zr]1234(Cl)(Cl)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 12.2221 ± 0.0002 Å
• b: 31.1359 ± 0.0006 Å
• c: 19.8393 ± 0.0004 Å
• α: 90°
• β: 93.213 ± 0.001°
• γ: 90°
• Cell volume: 7537.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1018
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No