Information card for entry 7023305

Structure parameters

• Formula: C28 H26 O0.5 Zr
• Calculated formula: C28 H26 O0.5 Zr
• SMILES: [Zr]123456789(C(=CC=C1c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.O1CCCC1
• Title of publication: Reactivity differences between 2,4- and 2,5-disubstituted zirconacyclopentadienes: a highly selective and general approach to 2,4-disubstituted phospholes.
• Authors of publication: Bousrez, Guillaume; Jaroschik, Florian; Martinez, Agathe; Harakat, Dominique; Nicolas, Emmanuel; Le Goff, Xavier F.; Szymoniak, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 30
• Pages of publication: 10997 - 11004
• a: 13.136 ± 0.001 Å
• b: 13.406 ± 0.001 Å
• c: 13.761 ± 0.001 Å
• α: 115.669 ± 0.001°
• β: 95.441 ± 0.001°
• γ: 95.918 ± 0.001°
• Cell volume: 2146.1 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0448
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No