Allantoin
Xu B, Sung C, Han B
Crystals 1 (2011) 128-135
Crystal structure characterization of natural allantoin
from edible lichen Umbilicaria esculenta
Note: T = 232 K
Locality: synthetic
_database_code_amcsd 0020954
CELL PARAMETERS: 8.0004 5.1487 14.7501 90.000 92.908 90.000
SPACE GROUP: P2_1/c
X-RAY WAVELENGTH: 1.541838
Cell Volume: 606.799
Density (g/cm3): 1.731
MAX. ABS. INTENSITY / VOLUME**2: 2.844172223
RIR: 0.535
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
11.07 10.12 7.9901 1 0 0 2
12.02 9.06 7.3656 0 0 2 2
15.95 42.57 5.5579 -1 0 2 2
18.25 27.72 4.8604 0 1 1 4
20.52 73.44 4.3280 1 1 0 4
21.05 40.27 4.2199 0 1 2 4
21.24 54.71 4.1837 -1 1 1 4
21.56 17.66 4.1219 1 1 1 4
22.25 17.35 3.9950 2 0 0 2
23.55 27.83 3.7771 -1 1 2 4
24.14 12.83 3.6875 1 1 2 4
24.17 4.66 3.6828 0 0 4 2
24.81 45.27 3.5889 -2 0 2 2
25.06 19.78 3.5534 0 1 3 4
25.91 9.92 3.4394 2 0 2 2
26.12 1.48 3.4110 -1 0 4 2
27.09 3.77 3.2920 -1 1 3 4
27.17 4.00 3.2819 1 0 4 2
27.85 35.80 3.2034 1 1 3 4
28.27 36.70 3.1563 2 1 0 4
29.17 3.35 3.0612 2 1 1 4
29.83 100.00 2.9954 0 1 4 4
30.36 3.12 2.9442 -2 1 2 4
31.28 1.39 2.8600 2 1 2 4
31.46 1.51 2.8436 -1 1 4 4
32.21 47.48 2.7790 -2 0 4 2
32.35 2.05 2.7675 1 1 4 4
33.65 2.60 2.6634 3 0 0 2
33.93 1.31 2.6418 2 0 4 2
34.85 5.25 2.5744 0 2 0 2
35.25 17.31 2.5463 -3 0 2 2
36.45 4.41 2.4650 3 0 2 2
36.60 19.70 2.4552 0 0 6 2
36.75 7.17 2.4455 -2 1 4 4
36.99 21.40 2.4302 0 2 2 4
37.10 2.70 2.4232 -1 2 1 4
37.39 1.57 2.4049 1 1 5 4
38.26 2.35 2.3523 -3 1 1 4
38.29 2.58 2.3505 2 1 4 4
38.92 7.01 2.3143 1 2 2 4
38.92 2.93 2.3142 1 0 6 2
39.48 4.47 2.2824 -3 1 2 4
39.52 14.86 2.2800 0 2 3 4
40.71 4.44 2.2161 0 1 6 4
40.90 6.80 2.2062 -1 2 3 4
41.06 1.11 2.1981 -2 1 5 4
41.80 3.22 2.1611 -1 1 6 4
42.03 6.08 2.1495 -2 2 1 4
42.38 3.77 2.1326 2 2 1 4
44.07 7.56 2.0548 -1 2 4 4
44.27 2.41 2.0460 2 0 6 2
45.91 1.02 1.9767 -2 1 6 4
46.31 1.18 1.9604 2 2 3 4
46.50 4.52 1.9531 -4 0 2 2
46.55 5.01 1.9508 3 1 4 4
46.87 2.03 1.9386 0 2 5 4
47.52 1.69 1.9134 -1 1 7 4
47.78 2.29 1.9036 4 0 2 2
47.84 2.29 1.9013 2 1 6 4
48.63 1.97 1.8724 1 1 7 4
48.70 1.65 1.8697 1 2 5 4
49.01 2.88 1.8585 -4 1 1 4
49.23 1.25 1.8510 3 2 0 4
49.43 1.07 1.8437 2 2 4 4
49.94 1.53 1.8261 -4 1 2 4
51.43 3.96 1.7767 0 2 6 4
51.49 1.56 1.7748 1 0 8 2
51.66 2.15 1.7692 -4 1 3 4
51.92 1.04 1.7612 3 0 6 2
52.19 1.38 1.7526 -3 2 3 4
52.34 1.09 1.7480 -1 2 6 4
52.49 3.35 1.7432 -3 1 6 4
53.20 1.49 1.7217 2 2 5 4
53.22 1.46 1.7210 1 2 6 4
53.52 1.78 1.7122 3 2 3 4
55.11 1.04 1.6664 3 1 6 4
56.04 1.81 1.6410 2 0 8 2
57.54 1.20 1.6017 2 2 6 4
57.89 1.21 1.5930 -1 3 3 4
58.03 1.19 1.5895 -4 0 6 2
58.30 1.63 1.5827 1 3 3 4
58.47 2.66 1.5784 -5 0 2 2
58.48 2.91 1.5782 4 2 0 4
59.04 1.25 1.5646 2 3 1 4
60.94 1.87 1.5203 -4 2 3 4
61.01 2.43 1.5187 -4 1 6 4
61.96 2.32 1.4977 0 2 8 4
62.13 1.27 1.4939 -5 0 4 2
62.64 1.02 1.4830 0 3 5 4
62.79 1.11 1.4799 3 0 8 2
63.11 1.01 1.4731 0 0 10 2
63.65 1.16 1.4620 -1 0 10 2
64.76 1.54 1.4395 5 0 4 2
65.96 2.41 1.4163 0 1 10 4
66.53 1.62 1.4055 -2 0 10 2
67.85 1.53 1.3812 0 2 9 4
71.14 1.45 1.3253 -5 1 6 4
73.91 1.25 1.2823 0 4 1 4
80.51 1.03 1.1931 -2 4 3 4
82.82 1.40 1.1655 1 3 9 4
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.