Information card for entry 1506016

Structure parameters

• Formula: C50 H42 N4 O4 Zn
• Calculated formula: C50 H42 N4 O4 Zn
• SMILES: [Zn]12([N]3=C(C(=C4OC[C@@H](N14)c1ccccc1)c1ccccc1)OC[C@@H]3c1ccccc1)N1[C@@H](COC1=C(C1=[N]2[C@H](c2ccccc2)CO1)c1ccccc1)c1ccccc1.[Zn]12([N]3=C(C(=C4OC[C@H](N14)c1ccccc1)c1ccccc1)OC[C@H]3c1ccccc1)N1[C@H](COC1=C(C1=[N]2[C@@H](c2ccccc2)CO1)c1ccccc1)c1ccccc1
• Title of publication: Single enantiomer, chiral donor-acceptor metal complexes from bisoxazoline pseudoracemates.
• Authors of publication: Atkins, Jeffery M.; Moteki, Shin A.; Dimagno, Stephen G.; Takacs, James M.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2759 - 2762
• a: 10.9538 ± 0.0011 Å
• b: 13.767 ± 0.0013 Å
• c: 14.2985 ± 0.0014 Å
• α: 85.063 ± 0.002°
• β: 69.181 ± 0.001°
• γ: 79.617 ± 0.001°
• Cell volume: 1981.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No