Information card for entry 4023219

Structure parameters

• Formula: C120 H72 O16 Ti4
• Calculated formula: C120 H72 O16 Ti4
• SMILES: c12ccc3ccccc3c1c1c(ccc3ccccc13)O[Ti]1345[O]6[Ti]789(O2)Oc2ccc%10ccccc%10c2c2c(ccc%10ccccc2%10)O[Ti]2%106(Oc6ccc%11ccccc%11c6c6c(ccc%11ccccc6%11)O[Ti]([O]72)([O]1%10)([O]38)(Oc1ccc2ccccc2c1c1c(ccc2ccccc12)O4)Oc1ccc2ccccc2c1c1c(ccc2ccccc12)O9)Oc1ccc2ccccc2c1c1c(ccc2ccccc12)O5
• Title of publication: Tetranuclear BINOL-Titanium Complex in Selective Direct Aldol Additions
• Authors of publication: Bernd Schetter; Burkhard Ziemer; Gregor Schnakenburg; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 813 - 819
• a: 32.348 ± 0.005 Å
• b: 32.348 ± 0.005 Å
• c: 32.348 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 33848 ± 9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No