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Information card for entry 4509878
Preview
Coordinates | 4509878.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24.5 H34 K N10 O7 |
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Calculated formula | C24.5 H34 K N10 O7 |
SMILES | [K+].O=C(NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1)Nc1ccncc1.C(=O)([O-])[O-].O.O |
Title of publication | Chloride Encapsulation by a Tripodal Tris(4-pyridylurea) Ligand and Effects of Countercations on the Secondary Coordination Sphere |
Authors of publication | Zhang, Rui; Zhao, Yanxia; Wang, Jiamin; Ji, Liguo; Yang, Xiao-Juan; Wu, Biao |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 2 |
Pages of publication | 544 |
a | 12.159 ± 0.003 Å |
b | 12.311 ± 0.003 Å |
c | 12.361 ± 0.003 Å |
α | 68.914 ± 0.004° |
β | 65.452 ± 0.005° |
γ | 72.928 ± 0.005° |
Cell volume | 1547.6 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.092 |
Residual factor for significantly intense reflections | 0.0656 |
Weighted residual factors for significantly intense reflections | 0.1356 |
Weighted residual factors for all reflections included in the refinement | 0.1521 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/4509878.html
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Users of the data should acknowledge the original authors of the
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