Information card for entry 1572675

Structure parameters

• Formula: C94 H105 Fe2 N15 O14
• Calculated formula: C94 H105 Fe2 N15 O14
• Title of publication: Probing Substrate Binding inside a Paramagnetic Cavity: A NMR Spectroscopy Toolbox for Combined Experimental and Theoretical Investigation
• Authors of publication: Sarkar, Sabyasachi; Wu, Chang-Quan; Manna, Santanu; Samanta, Deepannita; Chen, Peter Ping-Yu; Rath, Sankar Prasad
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 12.778 ± 0.005 Å
• b: 16.435 ± 0.005 Å
• c: 21.845 ± 0.005 Å
• α: 82.66 ± 0.005°
• β: 82.881 ± 0.005°
• γ: 80.64 ± 0.005°
• Cell volume: 4464 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No