Information card for entry 1512901

Structure parameters

• Common name: (2) [Zr(cat)2(py)]4
• Formula: C68 H52 N4 O17 Zr4
• Calculated formula: C68 H52 N4 O17 Zr4
• SMILES: [Zr]123456([O]([Zr]789%10%11([O]%12[Zr]%13%14(Oc%15ccccc%12%15)([O]4c4ccccc4O%13)([O]4[Zr]%12([O]3c3c(O2)cccc3)([O]5c2c(O%12)cccc2)(Oc2ccccc42)([O]9c2ccccc2O%10)([O]6%11%14)[n]2ccccc2)([O]7c2ccccc2O8)[n]2ccccc2)[n]2ccccc2)c2ccccc2O1)[n]1ccccc1
• Title of publication: Catechol derivatives of Group 4 and 5 compounds
• Authors of publication: Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland
• Journal of publication: Personal Communication to COD
• Year of publication: 2013
• a: 23.432 ± 0.005 Å
• b: 15.464 ± 0.004 Å
• c: 28.175 ± 0.007 Å
• α: 90°
• β: 98.929 ± 0.004°
• γ: 90°
• Cell volume: 10086 ± 4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.1883
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.3028
• Weighted residual factors for all reflections included in the refinement: 0.3372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No