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Information card for entry 1100269
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Coordinates | 1100269.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,3,5-tris(4-Methyl-5-(3-(4-butylphenyl)ureido)pent-2-yl)-perhydro-1,3,5-triazin-2,4,6-trione hemihydrate |
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Formula | C54 H82 N9 O6.5 |
Calculated formula | C54 H81 N9 O6.5 |
Title of publication | Energies and selectivities for anion binding as a function of host conformational preorganisation |
Authors of publication | Hoffmann, Reinhard W.; Hettche, Frank; Harms, Klaus |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2002 |
Journal issue | 7 |
Pages of publication | 782 - 783 |
a | 9.3553 ± 0.0008 Å |
b | 15.9882 ± 0.0015 Å |
c | 19.585 ± 0.002 Å |
α | 103.119 ± 0.012° |
β | 90.298 ± 0.012° |
γ | 102.334 ± 0.01° |
Cell volume | 2782.6 ± 0.5 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.2217 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.0686 |
Weighted residual factors for all reflections included in the refinement | 0.1017 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.666 |
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/1100269.html
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