Information card for entry 7050046

Structure parameters

• Formula: C38 H34 N4 O4 Zn
• Calculated formula: C38 H34 N4 O4 Zn
• SMILES: [C@@H]1(COC2=CC3=[N]([C@H](CO3)c3ccccc3)[Zn]3(N12)N1[C@H](COC1=CC1=[N]3[C@H](CO1)c1ccccc1)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: 10.2844 ± 0.0005 Å
• b: 16.5841 ± 0.0008 Å
• c: 75.389 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12858.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No