Information card for entry 4128115

Structure parameters

• Formula: C52 H72 Co2 N9 Na2 O21
• Calculated formula: C52 H72 Co2 N9 Na2 O21
• SMILES: C1C[O]2CC[O]3CC[O]4c5cccc6c5[O]([Na]57234[OH2])[Co]2348[N](CC[N]2(C6)CC(N)=[O]4)(CC(N)=[O]8)Cc2cccc([O]17)c2[O]53.N(=O)(=O)[O-].C1C[O]2CC[O]3CC[O]4c5cccc6c5[O]([Na]57234[OH2])[Co]2348[N](CC[N]2(C6)CC(N)=[O]4)(CC(N)=[O]8)Cc2cccc([O]17)c2[O]53
• 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: 34.793 ± 0.003 Å
• b: 34.793 ± 0.003 Å
• c: 34.793 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 42119 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1662
• Residual factor for significantly intense reflections: 0.1523
• Weighted residual factors for significantly intense reflections: 0.4727
• Weighted residual factors for all reflections included in the refinement: 0.4885
• Goodness-of-fit parameter for all reflections included in the refinement: 2.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No