Information card for entry 4116575

Structure parameters

• Chemical name: [3,6-di-tert-butyl-9,10-dimethylbicyclo[6.3.0]undec-4-en-(5-1,8- 11-dienyl)][ 3: 4-1,2-dimethyl-3,4- dimethylenecyclopentenyl]titanium(II)
• Formula: C30 H44 Ti
• Calculated formula: C30 H44 Ti
• SMILES: [Ti]123456789%10([C]%11([C]1(C2([C]3(=[CH]4%11)C)C)=[CH2]6)=[CH2]5)[c]1([c]7([c]28[c]9([cH]%101)C[C@H](C=C[C@@H](C2)C(C)(C)C)C(C)(C)C)C)C.[Ti]123456789%10([C]%11([C]1(C2([C]3(=[CH]4%11)C)C)=[CH2]6)=[CH2]5)[c]1([c]7([c]28[c]9([cH]%101)C[C@@H](C=C[C@H](C2)C(C)(C)C)C(C)(C)C)C)C
• Title of publication: Novel Addition Reactions of 2,2,7,7-Tetramethyl-3,5-octadiyne to the Methyl Groups of a η5-Pentamethylcyclopentadienyl Ligand
• Authors of publication: Michal Horáček; Petr Štěpnička; Róbert Gyepes; Ivana Císařová; Miroslav Polášek; Karel Mach; Paul-Michael Pellny; Vladimir V. Burlakov; Wolfgang Baumann; Anke Spannenberg; Uwe Rosenthal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 10638 - 10639
• a: 12.39 ± 0.002 Å
• b: 11.8747 ± 0.0008 Å
• c: 18.655 ± 0.002 Å
• α: 90°
• β: 91.79 ± 0.01°
• γ: 90°
• Cell volume: 2743.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No