Information card for entry 7705037

Structure parameters

• Common name: (TPP)Zr(XbicH2).7(THF)
• Chemical name: Tetraphenylporphyrin-(9,9-dimethylxanthene-4,5-bis(iminium)bis(4,6-ditertbutylcatecholato))zirconium(IV) hepta-tetrahydrofuran solvate
• Formula: C117 H138 N6 O12 Zr
• Calculated formula: C117 H138 N6 O12 Zr
• Title of publication: Synthesis, dynamics and redox properties of eight-coordinate zirconium catecholate complexes.
• Authors of publication: Do, Thomas H.; Brown, Seth N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 33
• Pages of publication: 11648 - 11656
• a: 20.745 ± 0.003 Å
• b: 17.732 ± 0.002 Å
• c: 28.218 ± 0.004 Å
• α: 90°
• β: 108.601 ± 0.0018°
• γ: 90°
• Cell volume: 9838 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No