Information card for entry 4038290

Structure parameters

• Formula: C30 H26 N2 O3
• Calculated formula: C30 H26 N2 O3
• SMILES: O1C[C@@H](N=C1/C=C1\O/C(c2c1c(ccc2C)C)=C\C1=N[C@H](CO1)c1ccccc1)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: 5.68389 ± 0.00006 Å
• b: 12.24377 ± 0.00014 Å
• c: 33.9789 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2364.67 ± 0.04 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No