Information card for entry 4077732

Structure parameters

• Formula: C11 H19 Cl2 N O3 Ti
• Calculated formula: C11 H19 Cl2 N O3 Ti
• SMILES: [Ti]12(Cl)(Cl)(OC(=CC(=[N]1CCO2)C)C)[O]1CCCC1
• Title of publication: N-Alkoxy-β-ketoiminate Complexes of Groups 4 and 5: Synthesis and Characterization of the Complexes [(η5-C5H4R)M{CH3C(O)CHC(NCH2CHR‘O)CH3}Cln] (M = Ti,n= 1; M = Nb,n= 2; R = H, Me; R‘ = H, Me), [Ti{CH3C(O)CHC(NCH2CHR‘O)CH3}Cl2(thf)], and [Ti{CH3C(O)CHC(NCH2CHR‘O)CH3}2]
• Authors of publication: Doherty, Simon; Errington, R. John; Housley, Neil; Ridland, John; Clegg, William; Elsegood, Mark R. J.
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1018
• a: 8.7435 ± 0.0005 Å
• b: 11.6855 ± 0.0008 Å
• c: 14.3168 ± 0.0009 Å
• α: 90°
• β: 91.346 ± 0.002°
• γ: 90°
• Cell volume: 1462.37 ± 0.16 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.0526
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No