Information card for entry 7102487

Structure parameters

• Formula: C25 H36 Cl2 N4 Ti
• Calculated formula: C25 H36 Cl2 N4 Ti
• SMILES: [Ti](Cl)(Cl)(N(C)C)(N(C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Amine elimination synthesis of a titanium(IV) N-heterocyclic carbene complex with short intramolecular Cl...C carbene contacts.
• Authors of publication: Shukla, Piyush; Johnson, Jennifer A; Vidovic, Dragoslav; Cowley, Alan H; Abernethy, Colin D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 360 - 361
• a: 11.492 ± 0.002 Å
• b: 14.182 ± 0.003 Å
• c: 16.649 ± 0.003 Å
• α: 90°
• β: 92.34 ± 0.03°
• γ: 90°
• Cell volume: 2711.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No