Information card for entry 4038292

Structure parameters

• Formula: C28 H22 N2 O2 S
• Calculated formula: C28 H22 N2 O2 S
• SMILES: S1/C(=C\C2OC[C@@H](N=2)c2ccccc2)c2ccccc2/C1=C/C1=N[C@H](CO1)c1ccccc1
• Title of publication: Expanding the Boxmi Ligand Family: Synthesis and Application of New NON and NSN Ligands.
• Authors of publication: Blasius, Clemens; Ren, Bing-Tao; Bürgy, David; Liu, Yan-Kai; Li, Bin; Michalsky, Ina; Wadepohl, Hubert; Deng, Qing-Hai; Gade, Lutz H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.68294 ± 0.00015 Å
• b: 34.9964 ± 0.0006 Å
• c: 11.1399 ± 0.0003 Å
• α: 90°
• β: 100.951 ± 0.002°
• γ: 90°
• Cell volume: 2175.19 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No