Information card for entry 7050047

Structure parameters

• Formula: C38 H34 N4 O4 Zn
• Calculated formula: C38 H34 N4 O4 Zn
• SMILES: [Zn]12(N3[C@H](COC3=CC3=[N]1[C@H](CO3)c1ccccc1)c1ccccc1)N1[C@@H](COC1=CC1=[N]2[C@@H](CO1)c1ccccc1)c1ccccc1
• Title of publication: The selective formation of neutral, heteroleptic zinc(ii) complexes via self-discrimination of chiral bisoxazoline racemates and pseudoracemates
• Authors of publication: Takacs, James M.; Hrvatin, Paul M.; Atkins, Jeffery M.; Reddy, D. Sahadeva; Clark, Joanna L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 263
• a: 17.205 ± 0.003 Å
• b: 10.733 ± 0.002 Å
• c: 18.407 ± 0.004 Å
• α: 90°
• β: 105.98 ± 0.03°
• γ: 90°
• Cell volume: 3267.7 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No