Information card for entry 4327036

Structure parameters

• Chemical name: Ti(NOtBu){HC(Me2pz)3}Cl2
• Formula: C20 H31 Cl2 N7 O Ti
• Calculated formula: C20 H31 Cl2 N7 O Ti
• SMILES: [Ti]12(=NOC(C)(C)C)([n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(Cl)Cl
• Title of publication: Titanium tert-Butoxyimido Compounds
• Authors of publication: Andrew D. Schwarz; Ainara Nova; Eric Clot; Philip Mountford
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12155 - 12171
• a: 9.184 ± 0.0001 Å
• b: 30.8641 ± 0.0005 Å
• c: 9.9134 ± 0.0002 Å
• α: 90°
• β: 115.795 ± 0.0007°
• γ: 90°
• Cell volume: 2530.01 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1018
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No