Information card for entry 4130412

Structure parameters

• Formula: C34 H62 Cu4 K N13 O33 P4
• Calculated formula: C34 H48 Cu4 K N13 O33 P4
• Title of publication: A Cu(II)2 Paramagnetic Chemical Exchange Saturation Transfer Contrast Agent Enabled by Magnetic Exchange Coupling.
• Authors of publication: Du, Kang; Harris, T. David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7804 - 7807
• a: 10.4003 ± 0.0009 Å
• b: 16.0666 ± 0.0013 Å
• c: 21.687 ± 0.0018 Å
• α: 106.88 ± 0.004°
• β: 91.828 ± 0.004°
• γ: 90.151 ± 0.004°
• Cell volume: 3465.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No