Information card for entry 7013623

Structure parameters

• Formula: C64 H70 Na2 O4 Ti2
• Calculated formula: C64 H70 Na2 O16 Ti2
• SMILES: c12[O]3[Ti]4567Oc8c9Cc2cccc1Cc1c(O5)c(Cc2c([O]4[Na]([O]4c5c%10cccc5Cc5c%11O[Ti]%124([O]6C)([O]([Na]3([OH]C)[OH]C)c3c(Cc%11ccc5)cccc3Cc3c(O%12)c(ccc3)C%10)[O]7C)([OH]C)[OH]C)c(Cc8ccc9)ccc2)ccc1.OC.OC
• Title of publication: A facile route to hetero-bimetallic Ti(iv)-alkali metal calix[4]arene complexes
• Authors of publication: Petrella, Antonella J.; Craig, Donald C.; Lamb, Robert N.; Raston, Colin L.; Roberts, Nicholas K.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 4590
• a: 12.1807 ± 0.0002 Å
• b: 14.9482 ± 0.0002 Å
• c: 16.5026 ± 0.0003 Å
• α: 90°
• β: 94.77 ± 0.002°
• γ: 90°
• Cell volume: 2994.38 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No