Information card for entry 4128113

Structure parameters

• Formula: C29 H46 Ca Co N6 O17
• Calculated formula: C29 H46 Ca Co N6 O17
• 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: 10.7639 ± 0.0007 Å
• b: 21.7165 ± 0.0014 Å
• c: 31.819 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7437.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.11 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.284
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No