Information card for entry 1544186

Structure parameters

• Formula: C48 H72.8 N3 O P2 Ti
• Calculated formula: C44 H62.8 N3 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)=N
• Title of publication: Molecular titanium nitrides: nucleophiles unleashed.
• Authors of publication: Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1209 - 1224
• a: 15.3708 ± 0.001 Å
• b: 12.8618 ± 0.0008 Å
• c: 23.2563 ± 0.0015 Å
• α: 90°
• β: 92.737 ± 0.004°
• γ: 90°
• Cell volume: 4592.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No