Information card for entry 7060966

Structure parameters

• Formula: C14 H22 Cu N2 O7
• Calculated formula: C14 H22 Cu N2 O7
• SMILES: [Cu]12([NH]3CCC[C@@H]3C(=O)O1)[NH2][C@@H](C(=O)O2)Cc1ccc(cc1)O.O.O
• Title of publication: How the magnetic field impacts the chiroptical activities of helical copper enantiomers
• Authors of publication: Wu, Jialu; Li, Bo; Wang, Hong; Lai, Yingzhen; Ye, Yue; Zou, Yongkang; Tian, Jumei; Xu, Yaohua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 20021 - 20027
• a: 11.3916 ± 0.00013 Å
• b: 5.69116 ± 0.00006 Å
• c: 12.43561 ± 0.00014 Å
• α: 90°
• β: 102.195 ± 0.0011°
• γ: 90°
• Cell volume: 788.027 ± 0.015 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0215
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No