Information card for entry 4072132

Structure parameters

• Formula: C60 H92 Cl2 Ti2
• Calculated formula: C60 H92 Cl2 Ti2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Ti]167892345([c]2([cH]8[cH]7[cH]6[cH]12)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[Cl][Ti]12345678([c]%10([cH]4[cH]3[cH]2[cH]1%10)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)([c]1([cH]8[cH]7[cH]6[cH]51)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[Cl]9)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: Menthyl-Substituted Group 4 Metallocene Dihalides
• Authors of publication: Klahn, Marcus; Arndt, Perdita; Spannenberg, Anke; Gansäuer, Andreas; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5846
• a: 11.036 ± 0.0005 Å
• b: 11.7476 ± 0.0006 Å
• c: 11.8519 ± 0.0007 Å
• α: 83.696 ± 0.005°
• β: 67.575 ± 0.004°
• γ: 83.281 ± 0.004°
• Cell volume: 1407.05 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• 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: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.709
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No