Information card for entry 2012425

Structure parameters

• Formula: C96 H88 Al4 F30 N2 Si2 Ti2
• Calculated formula: C96 H88 Al4 F30 N2 Si2 Ti2
• SMILES: [c]123[c]4([c]5([Ti]6734([c]31[c]56c(cc(c3)C)C)(N([Si]2(C)C)C1CCCCC1)[CH2]1[Al]2([CH2]7[Al](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(c3F)F)c3c(c(c(c(c3F)F)F)F)F)([Al]41([CH2]2[Ti]13567([c]9([c]1([c]5([c]13[c]69cc(cc1C)C)C)C)[Si](N7C1CCCCC1)(C)C)[CH2]4[Al](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)C)C)C)C.c1ccccc1.c1ccccc1
• Title of publication: A dimeric constrained-geometry titanium complex linked by double Ti‒CH~2~‒Al‒CH~2~ heterocycles
• Authors of publication: Abboud, Khalil A.; Nickias, Peter N.; Chen, Eugene Y.-X.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m41 - m42
• a: 12.8651 ± 0.0007 Å
• b: 13.7422 ± 0.0007 Å
• c: 15.2642 ± 0.0009 Å
• α: 70.595 ± 0.002°
• β: 70.795 ± 0.002°
• γ: 71.944 ± 0.002°
• Cell volume: 2341.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes