UPPW-2
October 24, 2003
Problem :
ICDD 48-2476
C15H13NO3
4-Methoxy-4'-nitrostilbene
Radiation: CuKalpha1 : 1.540598 A
Filter : mono
diffractometer
Ref. : Jin Z., Central Laboratory, Suzhou Univ.,
People's Republic of China,
ICDD Grant-in-Aid, (1997)
no mention of the use of an internal standard
Not found in the Cambridge Structural Database.
d(A) Intensity
14.5557 53
10.5890 32
9.0676 1
8.1514 11
7.2859 11
6.3494 13
5.7157 32
5.2968 100
5.1666 23
4.8571 23
4.6167 9
4.5322 3
4.2395 16
4.0745 9
3.8002 6
3.6411 1
3.5397 10
3.3357 8
3.1372 7
3.0457 2
3.0196 1
2.9099 3
2.8915 4
2.8351 1
2.7894 1
2.7297 2
2.7096 1
2.6898 1
2.6556 2
2.6451 <1
2.5806 <1
2.5537 <1
2.4977 <1
2.4412 4
2.4255 4
2.4027 1
2.3619 1
2.3082 1
2.2642 1
2.2218 1
2.1995 1
2.1572 1
2.1157 2
2.0766 3
2.0583 1
2.0023 2
1.7144 1
1.1922 1
1.1767 1
Most probable cell(s) according to the Participants :
Program a b c alpha beta gamma V
M(20) F 20 Unindexed Spacegroup
TREOR (NM) 14.6522 4.2701 10.6600 90. 96.417 90. 662.8
19 39 (0.0128, 40) 0 P21 (?)
TREOR (SG) 14.668 3.755 10.658 90. 96.41 90. 583
35 69 (0.0079, 37) 0
DICVOL 29.2741 6.2436 21.2881 90. 96.522 90. 3865.8
M (24) = 8 F(24) = 25.9 (0.0152, 61) P2/m
McMaille 14.6644 not sure 10.6515 90.(?) 96.391 90.(?) ???
if b = 3.21 : 40 72 (0.0089, 31) ??
TOPAS 4.1796 10.6946 14.6940 83.8920 93.6490 85.4440 649.3
GoF = 49.49 P-1
AUTOX Average plausible solution (see the link for details)
14.651(1) 3.754(3) 10.659(1) 90. 96.40(2) 90. 582.55
Results from NM and SG (TREOR), EL (DICVOL), Armel Le Bail (McMaille), Arnt Kern (TOPAS)
and Victor Zlokazov (AUTOX).
The WinPLOTR output from McMaille using the following cell (dubious b axis) :
ZERO LAMBDA A B C ALPHA BETA GAMMA
0.016 1.5406 14.6644 3.2127 10.6515 90.000 96.391 90.000
0.009 0.0000 0.0049 0.0014 0.0038 0.000 0.019 0.000
RECIPROCAL CELL : 0.06862 0.31127 0.09447 90.000 83.609 90.000
VOLUME (A**3) : 498.694
H K L TH(OBS) TH-ZERO TH(CALC) DIFF.
1 0 0 6.057 6.073 6.060 0.013
0 0 1 8.333 8.349 8.346 0.003
1 0 -1 9.736 9.752 9.758 -0.006
1 0 1 10.835 10.851 10.855 -0.004
2 0 0 12.128 12.143 12.137 0.007
2 0 -1 13.926 13.942 13.956 -0.014
2 0 1 15.481 15.496 15.500 -0.003
0 0 2 16.714 16.730 16.737 -0.008
1 0 -2 17.139 17.154 17.162 -0.008
3 0 0 18.240 18.256 18.248 0.008
3 0 -1 19.200 19.215 19.221 -0.006
2 0 -2 19.561 19.577 19.587 -0.010
3 0 1 20.927 20.943 20.936 0.007
2 0 2 21.785 21.801 21.808 -0.007
3 0 -2 23.380 23.395 23.419 -0.024
4 0 0 24.417 24.433 24.412 0.021
4 0 1 26.693 26.709 26.728 -0.019
1 1 0 28.417 28.433 28.426 0.007
2 0 3 29.290 29.306 29.302 0.004
3 0 -3 29.549 29.565 29.564 0.000
5 0 -1 30.890 30.906 30.876 0.030
1 1 -2 32.772 32.788 32.808 -0.020
4 0 -3 33.272 33.288 33.298 -0.010
1 0 -4 33.714 33.729 33.716 0.014
2 0 -4 34.725 34.740 34.725 0.015
1 0 4 35.102 35.118 35.105 0.013
5 0 2 36.777 36.793 36.792 0.001
6 0 -1 37.024 37.039 37.010 0.029
2 0 4 37.388 37.404 37.393 0.011
6 0 -2 38.980 38.995 39.011 -0.015
4 0 -4 39.769 39.785 39.777 0.008
3 0 4 40.561 40.577 40.562 0.015
3 1 -3 40.991 41.007 40.990 0.017
5 1 0 41.832 41.848 41.813 0.035
6 0 -3 42.693 42.708 42.748 -0.039
3 1 3 43.538 43.553 43.614 -0.061
5 1 -2 43.945 43.960 43.938 0.022
7 0 1 45.241 45.257 45.282 -0.025
M(20) = 40.48
F(20) = 72.90 ( 0.0089, 31)