Information card for entry 4341694

Structure parameters

• Formula: C48 H84 O26 Zr4
• Calculated formula: C48 H84 O26 Zr4
• SMILES: C1(C(C)C)=[O][Zr]23456(OC(C(C)C)=[O][Zr]789%10%11(OC(=[O][Zr]%12%13%14(OC(C(C)C)=[O][Zr]%15(OC(=[O]4)C(C)C)([O]5C(=[O]%15)C(C)C)([O]=C(C(C)C)O%13)([O]9%12)([O]6%10)[O]=C(C(C)C)O3)([O]=C(O%14)C(C)C)([O]7C(=[O]8)C(C)C)OC(C(C)C)=[O]%11)C(C)C)O1)[O]=C(O2)C(C)C
• Title of publication: Synthesis and Structural Characterization of Group 4 Metal Carboxylates for Nanowire Production.
• Authors of publication: Boyle, Timothy J.; Yonemoto, Daniel T.; Doan, Thu Q.; Alam, Todd M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141117102556003
• a: 13.0666 ± 0.0004 Å
• b: 12.2893 ± 0.0003 Å
• c: 19.4521 ± 0.0005 Å
• α: 90°
• β: 91.102 ± 0.002°
• γ: 90°
• Cell volume: 3123.03 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No