Information card for entry 7244722

Structure parameters

• Formula: C32 H32 N2 O13 Ti3
• Calculated formula: C32 H32 N2 O13 Ti3
• SMILES: [Ti]1234([O](C)[Ti]56([O]1[Ti]1(O[N]5=Cc5c(O6)cccc5)([O]=C(O4)c4ccccc4)(OC)Oc4c(C=[N]1O3)cccc4)(OC)[O]=C(O2)c1ccccc1)OC
• Title of publication: A family of oxime-based titanium-oxo clusters: synthesis, structures, and photoelectric responses
• Authors of publication: Wang, Chao; Chen, Ning; Kong, Fangong; Wang, Shoujuan
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.5281 ± 0.0011 Å
• b: 30.0488 ± 0.0017 Å
• c: 10.1629 ± 0.0009 Å
• α: 90°
• β: 110.549 ± 0.011°
• γ: 90°
• Cell volume: 3582.4 ± 0.6 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No