Information card for entry 7113559

Structure parameters

• Formula: C101 H152 O18 Zr9
• Calculated formula: C101 H144 O18 Zr9
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14%15%16([O]1[Zr]1%17%18%19%20(O[Zr]%21%22%23(O[Zr]%24%25%26%279([O]2%101%21)(O3)(O%11)[c]1([c]%24([c]%25([c]%26([c]%271C)C)C)C)C)O[Zr]1239%10%11%21(O[Zr]%24%25%26%27%28%29%30([O]1[Zr]1%31%32%33%34%35(O[Zr]%36%37%38%39([O]%241)(O%22)([O]%233%25%31)(O%26)[c]1([c]%37([c]%38([c]%39([c]%361C)C)C)C)C)(O2)[c]1([c]%33([c]%34([c]%35([c]%321C)C)C)C)C)[c]1([c]%28([c]%29([c]%30([c]%271C)C)C)C)C)[c]1([c]%10([c]%11([c]%21([c]91C)C)C)C)C)(O%12)(O4)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)[c]1([c]%13([c]%14([c]%15([c]%161C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: New synthetic route for organic polyoxometallic clusters: synthetic and structural investigations on the first dumb-bell shaped polyoxozirconium hydroxide with the [Zr9(μ5-O)2(μ3-O)4(μ-O)4(μ-OH)8] core structure
• Authors of publication: Bai, Guangcai; Ma, Qingjun; Roesky, Herbert W.; Vidovic, Denis; Herbst-Irmer, Regine
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 898 - 899
• a: 20.269 ± 0.004 Å
• b: 16.745 ± 0.003 Å
• c: 31.219 ± 0.006 Å
• α: 90°
• β: 102.18 ± 0.03°
• γ: 90°
• Cell volume: 10357 ± 4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104040
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No