Information card for entry 7013624

Structure parameters

• Formula: C34 H33 K O8 Ti
• Calculated formula: C34 H33 K O8 Ti
• SMILES: [Ti]1234([O]5[K]([O]2c2c6cccc2Cc2c(O3)c(Cc3c5c(ccc3)Cc3c(O1)c(ccc3)C6)ccc2)([OH]C)[OH2])[O]=C(C)C=C(O4)C
• 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: 12.19 ± 0.002 Å
• b: 15.107 ± 0.003 Å
• c: 16.424 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3024.6 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No