Information card for entry 7107267

Structure parameters

• Formula: C43 H56 N4 Ti
• Calculated formula: C43 H56 N4 Ti
• SMILES: [Ti]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(N(c1ccc(cc1)C)c1ccc(cc1)C)=N
• Title of publication: A four coordinate parent imide via a titanium nitridyl
• Authors of publication: Ba L. Tran; Marlena P. Washington; Xinfeng Gao; Maren Pink; Daniel J. Mindiola
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1529
• a: 11.7466 ± 0.0009 Å
• b: 28.974 ± 0.002 Å
• c: 12.3682 ± 0.0009 Å
• α: 90°
• β: 115.276 ± 0.002°
• γ: 90°
• Cell volume: 3806.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No