Information card for entry 1570350

Structure parameters

• Formula: C32 H52 Cl2 N8 Ni2 O9
• Calculated formula: C32 H52 Cl2 N8 Ni2 O9
• Title of publication: Improving the potential of paraCEST through magnetic-coupling induced line sharpening.
• Authors of publication: Guo, Xin; Zhang, Lei; Hu, Jiesheng; Szilágyi, Balázs; Yu, Meng; Chen, Shizhen; Tircsó, Gyula; Zhou, Xin; Tao, Jun
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14157 - 14165
• a: 10.2398 ± 0.0004 Å
• b: 15.3856 ± 0.0006 Å
• c: 12.1399 ± 0.0004 Å
• α: 90°
• β: 102.111 ± 0.003°
• γ: 90°
• Cell volume: 1870.02 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No