Information card for entry 7025793

Structure parameters

• Formula: C21 H33 N3 O2 Zn
• Calculated formula: C21 H33 N3 O2 Zn
• SMILES: [Zn]1([N]2=C(OC[C@@H]2C(C)C)c2[n]1c(C1=N[C@@H](C(C)C)CO1)ccc2)(CC)CC
• Title of publication: Design of a well-defined, silica-supported chiral Zn scaffold for enantioselective catalysis.
• Authors of publication: Ternel, Jérémy; Delevoye, Laurent; Agbossou-Niedercorn, Francine; Roisnel, Thierry; Gauvin, Régis M; Thomas, Christophe M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3802 - 3804
• a: 8.9918 ± 0.0003 Å
• b: 8.9918 ± 0.0003 Å
• c: 22.6476 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1585.79 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No