Information card for entry 7007342

Structure parameters

• Formula: C30 H48 O12 Zr
• Calculated formula: C30 H48 O12 Zr
• SMILES: [Zr]12345678([cH]9[cH]7[cH]5[cH]3[cH]19)([cH]1[cH]8[cH]6[cH]4[cH]21)(OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)OC)OC)OC)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)OC)OC)OC
• 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: 18.157 ± 0.001 Å
• b: 11.38 ± 0.001 Å
• c: 8.664 ± 0.001 Å
• α: 90°
• β: 109.32 ± 0.01°
• γ: 90°
• Cell volume: 1689.4 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No