Information card for entry 7050048

Structure parameters

• Formula: C46 H39 N5 O4 Zn
• Calculated formula: C46 H39 N5 O4 Zn
• SMILES: [C@@H]1(COC2=C(C3=[N]([C@H](CO3)c3ccccc3)[Zn]3(N12)[N]1[C@@H](COC=1C(=C1N3[C@@H](CO1)c1ccccc1)Cc1ccccc1)c1ccccc1)C#N)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: 10.7889 ± 0.0006 Å
• b: 10.8866 ± 0.0006 Å
• c: 17.2241 ± 0.0009 Å
• α: 73.146 ± 0.001°
• β: 88.623 ± 0.001°
• γ: 86.943 ± 0.001°
• Cell volume: 1933.32 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No