Information card for entry 7007343

Structure parameters

• Formula: C59 H68 O12 Zr2
• Calculated formula: C59 H68 O12 Zr2
• SMILES: [Zr]123456789%10([cH]%11[cH]1[cH]2[cH]%10[cH]3%11)([cH]1[cH]7[cH]6[cH]5[cH]41)O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)C[O]8[Zr]12345678%10([cH]%11[cH]%10[cH]3[cH]2[cH]1%11)([cH]1[cH]4[cH]5[cH]6[cH]71)O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)C[O]98.c1ccccc1C
• Title of publication: Carbohydrate-metallocene conjugates: selective formation of a zirconadioxacyclopentane-type dimer from the reaction of a bis(enolate)ZrCp2 reagent with a glucofuranoside derivative.
• Authors of publication: Meyer zu Berstenhorst, Birgit; Erker, Gerhard; Kehr, Gerald; Fröhlich, Roland
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 26
• Pages of publication: 3200 - 3203
• a: 9.213 ± 0.001 Å
• b: 19.258 ± 0.001 Å
• c: 30.126 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5345.1 ± 0.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No