Information card for entry 8102225

Structure parameters

• Chemical name: tribromo-(η^5^-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca- 4-en-8,10-dienyl)-titanium
• Formula: C22 H35 Br3 Ti
• Calculated formula: C22 H35 Br3 Ti
• SMILES: [c]123[c]4([c]5([c]6([c]1(C[C@H](C=C[C@@H](C2)C(C)(C)C)C(C)(C)C)[Ti]3456(Br)(Br)Br)C)C)C.[c]123[c]4([c]5([c]6([c]1(C[C@@H](C=C[C@H](C2)C(C)(C)C)C(C)(C)C)[Ti]3456(Br)(Br)Br)C)C)C
• Title of publication: Crystal structures of tribromo(η5-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-4-en-8,10-dienyl)titanium(IV), Ti(C22H35)Br3, and tribromo((η5-4,5-dibromo-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-8,10-dienyl)titanium(IV), Ti(C22H35Br2)Br3
• Authors of publication: Anke Spannenberg; Vladimir V. Burlakov; Uwe Rosenthal
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 57
• a: 9.621 ± 0.002 Å
• b: 11.796 ± 0.002 Å
• c: 12.232 ± 0.002 Å
• α: 102.23 ± 0.03°
• β: 97.71 ± 0.03°
• γ: 112.32 ± 0.03°
• Cell volume: 1219.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections: 0.1459
• Weighted residual factors for significantly intense reflections: 0.134
• Goodness-of-fit parameter for all reflections: 0.895
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No