Information card for entry 4111815

Structure parameters

• Formula: C72 H90 Li4 N6 O24 Ti2
• Calculated formula: C72 H90 Li4 N6 O24 Ti2
• SMILES: [Ti]12345[O]6c7c(cccc7C(=[O][Li]76[O]=C(c6cccc8O[Ti]9%10(Oc%11c%12c(C(=[O][Li]%13([O]1c1c(cccc1C(=[O]%13)CC)O4)[O]9%12)CC)ccc%11)([O]1c4c(C(=[O][Li]91[O]2c1c(O3)cccc1C(=[O]9)CC)CC)cccc4O%10)[O]7c68)CC)CC)O5.[Li]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Hierarchical Assembly of Helicate-Type Dinuclear Titanium(IV) Complexes
• Authors of publication: Markus Albrecht; Sebastian Mirtschin; Marita de Groot; Ingo Janser; Jan Runsink; Gerhard Raabe; Michael Kogej; Christoph A. Schalley; Roland Fröhlich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10371 - 10387
• a: 17.845 ± 0.002 Å
• b: 23.754 ± 0.007 Å
• c: 18.033 ± 0.002 Å
• α: 90°
• β: 96.426 ± 0.004°
• γ: 90°
• Cell volume: 7596 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.13
• Weighted residual factors for all reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No