Information card for entry 1506015

Structure parameters

• Formula: C49 H46 N6 O4 Zn
• Calculated formula: C48.7 H44 N6 O4 Zn
• SMILES: [Zn]12([N]3=C(OC[C@@H]3c3ccccc3)C(=C3OC[C@@H](N13)c1ccccc1)C#N)N1C(=C(C3OC[C@H]([N]2=3)c2ccccc2)c2ccc(N(CC)CC)cc2)OC[C@H]1c1ccccc1
• 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: 10.455 ± 0.002 Å
• b: 17.755 ± 0.004 Å
• c: 22.107 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4103.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No