Information card for entry 1548907

Structure parameters

• Formula: C56 H65 N7 P2 Ti
• Calculated formula: C56 H65 N7 P2 Ti
• SMILES: [Ti]123([P](c4c(N1c1c([P](C(C)C)C(C)C)cc(cc1)C)ccc(c4)C)(C(C)C)C(C)C)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.n1ccccc1c1ncccc1
• Title of publication: Room temperature olefination of methane with titanium-carbon multiple bonds.
• Authors of publication: Kurogi, Takashi; Won, Joonghee; Park, Bohyun; Trofymchuk, Oleksandra S.; Carroll, Patrick J.; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 3376 - 3385
• a: 11.835 ± 0.002 Å
• b: 19.146 ± 0.003 Å
• c: 22.47 ± 0.004 Å
• α: 90°
• β: 102.101 ± 0.008°
• γ: 90°
• Cell volume: 4978.4 ± 1.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No