Information card for entry 7017452

Structure parameters

• Formula: C29 H39 Cl3 N3 O Ti
• Calculated formula: C29 H39 Cl3 N3 O Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)([N](c2c(cccc2C)C)=C(N2C=CN(c3c(cc(cc3C)C)C)C=12)C(C)(C)C)[O]1CCCC1
• Title of publication: New stable aryl-substituted acyclic imino-N-heterocyclic carbene: synthesis, characterisation and coordination to early transition metals.
• Authors of publication: Larocque, Timothy G.; Badaj, Anna C.; Dastgir, Sarim; Lavoie, Gino G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 47
• Pages of publication: 12705 - 12712
• a: 34.9199 ± 0.0004 Å
• b: 34.9199 ± 0.0004 Å
• c: 11.2791 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13753.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No