Information card for entry 4132809

Structure parameters

• Common name: Titanyl Tetraphenylporphyrin
• Formula: C44 H28 N4 O Ti
• Calculated formula: C44 H28 N4 O Ti
• Title of publication: Scaling Up Electronic Spin Qubits into a Three-Dimensional Metal-Organic Framework.
• Authors of publication: Yamabayashi, Tsutomu; Atzori, Matteo; Tesi, Lorenzo; Cosquer, Goulven; Santanni, Fabio; Boulon, Marie-Emmanuelle; Morra, Elena; Benci, Stefano; Torre, Renato; Chiesa, Mario; Sorace, Lorenzo; Sessoli, Roberta; Yamashita, Masahiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 12090 - 12101
• a: 13.3796 ± 0.0002 Å
• b: 13.3796 ± 0.0002 Å
• c: 9.7766 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1750.15 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No