Information card for entry 4074672

Structure parameters

• Chemical name: [Ti(C5Me5){OC(N-2,6-C6H3Me2)N(2,6-C6H3Me2)}{MeC(N-iPr)2}]
• Formula: C35 H50 N4 O Ti
• Calculated formula: C35 H50 N4 O Ti
• SMILES: [Ti]123456([N](C(C)C)=C(N1C(C)C)C)(N(C(=N\c1c(cccc1C)C)\O2)c1c(cccc1C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Reactions of Cyclopentadienyl-Amidinate Titanium Imido Compounds with CS2, COS, Isocyanates, and Other Unsaturated Organic Compounds
• Authors of publication: Guiducci, Aldo E.; Boyd, Catherine L.; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1167 - 1187
• a: 19.0867 ± 0.0009 Å
• b: 9.827 ± 0.0004 Å
• c: 17.7637 ± 0.0007 Å
• α: 90°
• β: 93.316 ± 0.002°
• γ: 90°
• Cell volume: 3326.3 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No