Information card for entry 4089461

Structure parameters

• Formula: C34 H36 Cl2 N4 O Ti
• Calculated formula: C34 H36 Cl2 N4 O Ti
• SMILES: C1(N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)=[N](c2ccc(cc2)C)[Ti]2345([cH]6[cH]3[cH]4[cH]5[cH]62)(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: 10.7126 ± 0.0004 Å
• b: 15.673 ± 0.0005 Å
• c: 19.6255 ± 0.0007 Å
• α: 90°
• β: 98.552 ± 0.002°
• γ: 90°
• Cell volume: 3258.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No