Information card for entry 1563820

Structure parameters

• Formula: C36 H40 N2 O8 Ti
• Calculated formula: C36 H40 N2 O8 Ti
• SMILES: [Ti]1234(Oc5c(c6ccccc6cc5)C=[N]3[C@H](C(=O)O1)C(C)C)Oc1c(c3ccccc3cc1)C=[N]4[C@H](C(=O)O2)C(C)C.O(C)CCOC
• Title of publication: (S)-N-[(2-hydroxynaphthalen-1-yl)methylidene]valine ‒ A valuable ligand for the preparation of chiral complexes
• Authors of publication: Schwarzer, Sandra; Böhme, Uwe; Fels, Sabine; Günther, Betty; Brendler, Erica
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 483
• Pages of publication: 136 - 147
• a: 10.9212 ± 0.0003 Å
• b: 25.0232 ± 0.0009 Å
• c: 12.2054 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3335.53 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No