Information card for entry 4068578

Structure parameters

• Formula: C34 H54 Zr
• Calculated formula: C34 H54 Zr
• SMILES: C1CCC[Zr]234567891([cH]1[cH]2[cH]3[cH]4[c]51[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)[cH]1[cH]6[cH]7[cH]8[c]91[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: Synthesis and Characterization of Chiral Group 4 Metallocene Alkyne Complexes: (η5-menthyl-C5H4)2M(η2-Me3SiC2SiMe3), M = Ti, Zr⊥
• Authors of publication: Klahn, Marcus; Baumann, Wolfgang; Arndt, Perdita; Burlakov, Vladimir V.; Schareina, Thomas; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 915
• a: 10.723 ± 0.002 Å
• b: 13.155 ± 0.003 Å
• c: 11.469 ± 0.002 Å
• α: 90°
• β: 100.74 ± 0.03°
• γ: 90°
• Cell volume: 1589.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No