Information card for entry 4126344

Structure parameters

• Formula: C44 H53 N3 P2 Ti
• Calculated formula: C44 H53 N3 P2 Ti
• SMILES: [Ti]1234([P](C(C)C)(C(C)C)c5cc(C)ccc5N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)=NC=Cc1ccccc1C4c1[n]3ccc2c1cccc2
• Title of publication: Room Temperature Ring-Opening of Quinoline, Isoquinoline and Pyridine with Low-Valent Titanium.
• Authors of publication: Baek, Seung-Yeol; Kurogi, Takashi; Kang, Dahye; Kamitani, Masahiro; Kwon, Seongyeon; Solowey, Douglas; Chen, Chun-Hsing; Pink, Maren; Carroll, Patrick J.; Mindiola, Daniel J.; Baik, Mu-Hyun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 37.987 ± 0.005 Å
• b: 40.925 ± 0.005 Å
• c: 9.9351 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15445 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.518 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No