Information card for entry 4077230

Structure parameters

• Formula: C40 H48 N2 Ti
• Calculated formula: C40 H48 N2 Ti
• SMILES: [Ti]123456789(C[C@H]([C@@H]1c1ccccc1)C(C)C)([c]1%10[c]5([cH]4[c]3(N3CCCCC3)[cH]21)cccc%10)[c]12[c]9([cH]8[c]7(N3CCCCC3)[cH]61)cccc2.[Ti]123456789(C[C@@H]([C@H]1c1ccccc1)C(C)C)([c]1%10[c]5([cH]4[c]3(N3CCCCC3)[cH]21)cccc%10)[c]12[c]9([cH]8[c]7(N3CCCCC3)[cH]61)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: 11.6351 ± 0.0008 Å
• b: 12.5204 ± 0.0008 Å
• c: 11.7615 ± 0.0008 Å
• α: 83.0481 ± 0.0013°
• β: 88.1276 ± 0.0012°
• γ: 72.792 ± 0.0013°
• Cell volume: 1624.63 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No