Information card for entry 4303478

Structure parameters

• Formula: C54 H80 Fe N22 O17 S
• Calculated formula: C54 H60 Fe N22 O17 S
• SMILES: c1c(ccc2c3ccc(N)c[n]3[Fe]34([n]12)([n]1cc(ccc1c1ccc(N)c[n]31)N)[n]1cc(ccc1c1ccc(N)c[n]41)N)N.n1cc(ccc1)NC(=O)NCCN(CCNC(=O)Nc1cnccc1)CCNC(=O)Nc1cnccc1.[O-]S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Full- or Half-Encapsulation of Sulfate Anion by a Tris(3-pyridylurea) Receptor: Effect of the Secondary Coordination Sphere
• Authors of publication: Fuyu Zhuge; Biao Wu; Jianjun Liang; Jin Yang; Yanyan Liu; Chuandong Jia; Christoph Janiak; Ning Tang; Xiao-Juan Yang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10249 - 10256
• a: 13.812 ± 0.0014 Å
• b: 13.812 ± 0.0014 Å
• c: 121.731 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20112 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.2071
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No