Information card for entry 4323947

Structure parameters

• Formula: C36 H31 Cl2 N O2 P2 Ti
• Calculated formula: C36 H31 Cl2 N O2 P2 Ti
• SMILES: [Ti](=N)(Cl)(Cl)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Characterization of the Hydrogen-Substituted Imido Complex TiCl2(NH)(OPPh3)2
• Authors of publication: Peggy J. McKarns; Glenn P. A. Yap; Arnold L. Rheingold; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 5968 - 5969
• a: 17.341 ± 0.006 Å
• b: 18.39 ± 0.006 Å
• c: 11.308 ± 0.005 Å
• α: 90°
• β: 98.37 ± 0.03°
• γ: 90°
• Cell volume: 3568 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1543
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for all reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.0936
• Goodness-of-fit parameter for all reflections: 1.7
• Goodness-of-fit parameter for significantly intense reflections: 1.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No