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Information card for entry 2006591
Preview
Coordinates | 2006591.cif |
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Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 3-methyl-11,14,17,20-tetraoxa- 2,4,3-diazaphospha-tricyclo[20,3,1,1^5,9^]-heptacosa- 1(26),5,7,9(27),22,24-hexaene-3-sulfide |
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Formula | C21 H31 N2 O5 P S |
Calculated formula | C21 H31 N2 O5 P S |
SMILES | c12NP(Nc3cccc(COCCOCCOCCOCc(ccc1)c2)c3)(C)=S.O |
Title of publication | 1:1 Molecular Complex Between Water and a Macrocyclic Crown Phosphonamide |
Authors of publication | Declercq, Jean-Paul; Delangle, Pascale; Dutasta, Jean-Pierre; Van Oostenryck, Luc; Tinant, Bernard |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 10 |
Pages of publication | 1484 - 1486 |
a | 10.766 ± 0.002 Å |
b | 10.825 ± 0.002 Å |
c | 11.857 ± 0.003 Å |
α | 71.88 ± 0.02° |
β | 63.47 ± 0.02° |
γ | 73.18 ± 0.02° |
Cell volume | 1156.5 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0687 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for all reflections | 0.14 |
Weighted residual factors for all reflections included in the refinement | 0.1322 |
Goodness-of-fit parameter for all reflections | 1.022 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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