Information card for entry 1572677

Structure parameters

• Formula: C94 H101 F10 Fe2 N9 O2
• Calculated formula: C94 H101 F10 Fe2 N9 O2
• SMILES: [Fe]123(Oc4c(F)c(F)c(F)c(F)c4F)n4c5=C(c6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)Cc1[nH]c(c(c1CC)CC)CC1=c2n3[Fe]45(Oc6c(F)c(F)c(F)c(F)c6F)[n]6c(C=c3c(c2CC)CC)c(c(c6=Cc2n4c(c(c2CC)CC)C=c2[n]5c1c(c2CC)CC)CC)CC
• 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 P.-Y.; Rath, Sankar Prasad
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 17407 - 17417
• 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