Information card for entry 1570351

Structure parameters

• Formula: C38 H62 N8 Ni2 O13
• Calculated formula: C38 H62 N8 Ni2 O13
• 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: 15.3815 ± 0.0005 Å
• b: 18.3733 ± 0.0004 Å
• c: 16.725 ± 0.0005 Å
• α: 90°
• β: 111.493 ± 0.003°
• γ: 90°
• Cell volume: 4398 ± 0.2 ų
• Cell temperature: 99.85 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No