Information card for entry 1548906

Structure parameters

• Formula: C52 H57 N O2 P2 S2 Ti
• Calculated formula: C52 H57 N O2 P2 S2 Ti
• SMILES: [Ti]123([P](c4c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c4)C)(C(C)C)C(C)C)(OC1c2ccccc2Sc2ccccc12)OC13c2ccccc2Sc2ccccc12
• 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: 14.314 ± 0.003 Å
• b: 12.233 ± 0.003 Å
• c: 27.034 ± 0.006 Å
• α: 90°
• β: 102.751 ± 0.013°
• γ: 90°
• Cell volume: 4617 ± 1.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No