Information card for entry 7717205

Structure parameters

• Formula: C50 H65 Cl Fe N6 O12
• Calculated formula: C50 H65 Cl Fe N6 O12
• Title of publication: A single H-bond triggers the formation of a cleft around Et3NH+ through bond rearrangement and rotations of arms in both Co(III) and Fe(III) complexes
• Authors of publication: Paik, Somnath; Ray, Manabendra
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 9.758 ± 0.001 Å
• b: 19.6919 ± 0.0019 Å
• c: 27.323 ± 0.003 Å
• α: 90°
• β: 93.402 ± 0.003°
• γ: 90°
• Cell volume: 5241 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No