Information card for entry 1565784

Structure parameters

• Formula: C133 H108 N4 O8 Ti2
• Calculated formula: C133 H108 N4 O8 Ti2
• SMILES: [Ti]1234(Oc5c(c6ccccc6)cccc5c5c(O1)c(ccc5)c1ccc(cc1)c1c5O[Ti]67(Oc8c(c5ccc1)cccc8c1ccccc1)(Oc1c(c5ccc(c8c(c(c9c(c(c%10ccccc%10)ccc9)O2)ccc8)O3)cc5)cccc1c1c(O6)c(ccc1)c1ccccc1)[NH2][C@H](c1ccccc1)[C@H]([NH2]7)c1ccccc1)[NH2][C@H](c1ccccc1)[C@H]([NH2]4)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Evaluation of the stereoselectivity for titanium(IV)-based coordination entities induced by the enantiopure diphenylethene-1,2-diamine ligand
• Authors of publication: Macker, Emilie; Barloy, Laurent; Chaumont, Alain; Kyritsakas, Nathalie; Vincent, Bruno; Henry, Marc; Mobian, Pierre
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119119
• a: 20.1956 ± 0.0011 Å
• b: 26.3701 ± 0.0015 Å
• c: 21.0982 ± 0.0009 Å
• α: 90°
• β: 102.927 ± 0.002°
• γ: 90°
• Cell volume: 10951.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2037
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.2683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No