Information card for entry 4077229

Structure parameters

• Formula: C30 H40 Cl2 Li N2 O2 Ti
• Calculated formula: C30 H40 Cl2 Li N2 O2 Ti
• SMILES: [Ti]123456789([c]%10%11cccc[c]1%11[cH]4[c]7(N(C)C)[cH]2%10)([Cl][Li]([O]1CCCC1)([O]1CCCC1)[Cl]9)[c]12[c]6([cH]5[c]8(N(C)C)[cH]31)cccc2
• Title of publication: Crystallographic Investigation of Substituted Allyl and Titanacyclobutane Complexes of Bis(2-N,N-dialkylaminoindenyl)titanium. Structure and Reactivity as a Function of the Dialkylamino Substituents
• Authors of publication: Greidanus, Grace; McDonald, Robert; Stryker, Jeffrey M.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 2492
• a: 16.006 ± 0.0015 Å
• b: 11.6875 ± 0.0012 Å
• c: 17.1235 ± 0.0015 Å
• α: 90°
• β: 109.233 ± 0.0019°
• γ: 90°
• Cell volume: 3024.5 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No