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Information card for entry 4303481
Preview
Coordinates | 4303481.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H72 Fe N16 O16 S |
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Calculated formula | C54 H54 Fe N16 O16 S |
SMILES | c1cccc2c3cccc[n]3[Fe]34([n]12)([n]1ccccc1c1cccc[n]31)[n]1ccccc1c1cccc[n]41.n1cc(NC(=O)NCCN(CCNC(=O)Nc2cnccc2)CCNC(=O)Nc2cnccc2)ccc1.O=S(=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 | 13.9945 ± 0.0009 Å |
b | 13.9945 ± 0.0009 Å |
c | 116.519 ± 0.016 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 19763 ± 3 Å3 |
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 | 0.1204 |
Residual factor for significantly intense reflections | 0.0801 |
Weighted residual factors for significantly intense reflections | 0.2435 |
Weighted residual factors for all reflections included in the refinement | 0.2907 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4303481.html
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