Information card for entry 4089463

Structure parameters

• Formula: C59 H64 Cl4 N8 O2 Ti
• Calculated formula: C59 H64 Cl4 N8 O2 Ti
• SMILES: C(Cl)Cl.C1(N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)=[N](c2ccc(cc2)C)[Ti]2(OC(N=C3N(C=CN3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)=[N]2c2ccc(cc2)C)(Cl)(Cl)O1
• Title of publication: Coordination and Reactivity Study of Group 4 and 10 Transition Metal Complexes ofN-Imidazol-2-ylidene-N′-p-tolylureate and Thioureate Ligands
• Authors of publication: Harkness, Michael B.; Alvarado, Edwin; Badaj, Anna C.; Skrela, Barbara C.; Fan, Louie; Lavoie, Gino G.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3309
• a: 15.8799 ± 0.0002 Å
• b: 14.5184 ± 0.0003 Å
• c: 25.949 ± 0.0006 Å
• α: 90°
• β: 102.035 ± 0.001°
• γ: 90°
• Cell volume: 5851.1 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1342
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No