Information card for entry 1572677

Structure parameters

• Formula: C94 H101 F10 Fe2 N9 O2
• Calculated formula: C94 H101 F10 Fe2 N9 O2
• 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: 34.122 ± 0.003 Å
• b: 14.8098 ± 0.0017 Å
• c: 35.216 ± 0.004 Å
• α: 90°
• β: 100.218 ± 0.01°
• γ: 90°
• Cell volume: 17514 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No