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Allantoin |
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Xu B, Sung C, Han B |
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Crystals 1 (2011) 128-135 |
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Crystal structure characterization of natural allantoin |
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from edible lichen Umbilicaria esculenta |
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Note: T = 232 K |
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Locality: synthetic |
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_database_code_amcsd 0020954 |
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8.0004 5.1487 14.7501 90 92.9080 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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O(1) .2350 .1073 .2462 .024 .031 .015 .025 .003 .001 .001 |
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O(2) .0690 .3218 .4211 .024 .022 .025 .027 .001 .004 .003 |
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O(3) .6366 .2125 .4374 .028 .022 .030 .033 .004 0 .006 |
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N(1) .1068 .3202 .1272 .025 .033 .020 .022 -.002 -.003 0 |
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N(2) .2117 .5446 .2525 .021 .029 .013 .019 .002 -.002 .002 |
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N(3) .4662 .4859 .3500 .025 .020 .026 .028 -.002 .001 .008 |
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N(4) .3485 .2270 .4484 .022 .022 .022 .021 .002 .002 .005 |
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C(1) .2162 .3532 .4072 .019 .024 .016 .018 .001 .001 -.001 |
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C(2) .4997 .3017 .4127 .021 .023 .019 .021 -.001 0 -.001 |
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C(3) .2887 .5523 .3420 .020 .023 .016 .020 -.001 0 0 |
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C(4) .1849 .3132 .2094 .019 .019 .017 .020 0 .004 0 |
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H1A .0890 .1787 .0973 .030 |
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H1B .0742 .4663 .1043 .030 |
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H2 .1820 .6868 .2257 .025 |
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H3 .5409 .5569 .3182 .030 |
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H4 .3402 .1149 .4911 .026 |
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H5 .2740 .7267 .3669 .023 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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