Information card for entry 1544183

Structure parameters

• Formula: C100 H136 N6 P4 Ti2
• Calculated formula: C100 H136 N6 P4 Ti2
• 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]#[N][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.c1ccccc1.c1ccccc1
• 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: 30.5846 ± 0.0016 Å
• b: 15.6055 ± 0.0008 Å
• c: 25.1965 ± 0.0013 Å
• α: 90°
• β: 129.98 ± 0.002°
• γ: 90°
• Cell volume: 9215.1 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No