Information card for entry 7120344

Structure parameters

• Formula: C150 H114 Cl2 N12 O24 P2 Ti6
• Calculated formula: C150 H114 Cl2 N12 O24 P2 Ti6
• SMILES: c1(ccc(O)cc1)O.c1c(O)cccc1.c12ccc[n]3c1c1c(ccc[n]1[Ti]143(O[Ti]35(Oc6ccccc6)([O]=P6(c7ccccc7)O[Ti]78([n]9cccc%10ccc%11c([n]7ccc%11)c9%10)(O[Ti]7(Oc9ccccc9)([O]=P(c9ccccc9)(O1)O[Ti]1([n]9cccc%10c9c9c(cc%10)ccc[n]19)(O5)(O8)Oc1ccccc1)([n]1c5c(ccc1)ccc1c5[n]7ccc1)O[Ti]1([n]5cccc7c5c5c(cc7)ccc[n]15)(O4)(Oc1ccccc1)O6)Oc1ccccc1)[n]1c4c(ccc1)ccc1c4[n]3ccc1)Oc1ccccc1)cc2.c1cccc(c1)O.[Cl-].c1c(O)cccc1.c1cccc(c1)O.[Cl-]
• Title of publication: Deep Eutectic-Solvothermal Synthesis of Titanium-Oxo Clusters Protected by π-Conjugate Chromophores
• Authors of publication: Narayanam, Nagaraju; Fang, Wei-Hui; Chintakrinda, Kalpana; Zhang, Lei; Zhang, Jian
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 14.8885 ± 0.0004 Å
• b: 15.2403 ± 0.0004 Å
• c: 15.9842 ± 0.0003 Å
• α: 93.508 ± 0.002°
• β: 101.316 ± 0.002°
• γ: 103.043 ± 0.002°
• Cell volume: 3443.46 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.3126
• Weighted residual factors for all reflections included in the refinement: 0.3403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.499
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No