Information card for entry 7119700

Structure parameters

• Formula: C39.5 H70 N2 O P2 Ti
• Calculated formula: C37 H64 N2 O P2 Ti
• SMILES: [Ti]1([P](c2c(N1c1c(P(C(C)C)C(C)C)cc(cc1)C)ccc(c2)C)(C(C)C)C(C)C)(ON1C(CCCC1(C)C)(C)C)(C)C
• Title of publication: A radical coupled pathway to a stable and terminally bound titanium methylidene.
• Authors of publication: Kurogi, Takashi; Carroll, Patrick J.; Mindiola, Daniel J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 3412 - 3414
• a: 11.965 ± 0.008 Å
• b: 12.501 ± 0.009 Å
• c: 16.775 ± 0.011 Å
• α: 69.62 ± 0.02°
• β: 86.44 ± 0.03°
• γ: 64.68 ± 0.03°
• Cell volume: 2115 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No