Information card for entry 7119689

Structure parameters

• Formula: C50 H77 N2 P2 Ti
• Calculated formula: C50 H77 N2 P2 Ti
• SMILES: [Ti]12([P](c3c(N1c1c(cc(cc1C)C)C)ccc(c3)C)(C(C)C)C(C)C)([P](c1c(N2c2c(cc(cc2C)C)C)ccc(c1)C)(C(C)C)C(C)C)C.CCCCC
• Title of publication: Structural elucidation of a mononuclear titanium methylidene.
• Authors of publication: Grant, Lauren N.; Ahn, Seihwan; Manor, Brian C.; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 3415 - 3417
• a: 12.3342 ± 0.0003 Å
• b: 14.2207 ± 0.0004 Å
• c: 28.9433 ± 0.0008 Å
• α: 79.409 ± 0.002°
• β: 86.348 ± 0.002°
• γ: 75.665 ± 0.001°
• Cell volume: 4833.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No