Information card for entry 4128114

Structure parameters

• Formula: C55 H76.36 Co2 N8 O18.1
• Calculated formula: C55 H76.36 Co2 N8 O18.106
• Title of publication: Selective Binding and Quantitation of Calcium with a Cobalt-Based Magnetic Resonance Probe.
• Authors of publication: Du, Kang; Thorarinsdottir, Agnes E.; Harris, T. David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 7163 - 7172
• a: 35.066 ± 0.007 Å
• b: 35.066 ± 0.007 Å
• c: 35.066 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 43118 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.2755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No