Information card for entry 1572676

Structure parameters

• Formula: C110 H143 Fe2 N9 O2
• Calculated formula: C110 H143 Fe2 N9 O2
• SMILES: c12=C(c3n4c(C=c5[n]6c(C=c7c(c(c8=Cc(c(c1CC)CC)[n]2[Fe]46(n78)Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C)CC)CC)c(c5CC)CC)c(c3CC)CC)Cc1[nH]c(CC2=c3c(c(c4=Cc5c(c(c6=Cc7n8c(c(c7CC)CC)C=c7[n](c2c(c7CC)CC)[Fe]8(n34)([n]56)Oc2c(cc(cc2)C(C)(C)C)C(C)(C)C)CC)CC)CC)CC)c(c1CC)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: 24.4285 ± 0.0014 Å
• b: 17.2727 ± 0.0014 Å
• c: 23.7474 ± 0.0015 Å
• α: 90°
• β: 98.248 ± 0.003°
• γ: 90°
• Cell volume: 9916.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No