Information card for entry 2001531

Structure parameters

• Chemical name: Trimeric bis(cyclopentadienyl)oxozirconium(IV) benzene solvate
• Formula: C36 H36 O3 Zr3
• Calculated formula: C36 H36 O3 Zr3
• SMILES: [Zr]123456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]29)O[Zr]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]29)O[Zr]23456789(O1)([cH]1[cH]2[cH]3[cH]4[cH]15)[cH]2[cH]6[cH]7[cH]8[cH]29.c1ccccc1
• Title of publication: Trimeric bis(cyclopentadienyl)oxozirconium(IV) benzene solvate
• Authors of publication: Mikhailova, O. A.; Minacheva, M. H.; Burlakov, V. V.; Shur, V. B.; Pisarevsky, A. P.; Yanovsky, A. I.; Struchkov, Yu. T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1345 - 1347
• a: 11.009 ± 0.005 Å
• b: 10.236 ± 0.006 Å
• c: 27.627 ± 0.012 Å
• α: 90°
• β: 97.02 ± 0.04°
• γ: 90°
• Cell volume: 3090 ± 3 ų
• Cell temperature: 195 ± 1 K
• Ambient diffraction temperature: 195 ± 1 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: 0.0884
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1677
• Weighted residual factors for significantly intense reflections: 0.0926
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No