American Mineralogist Crystal Structure Database

2 matching records for this search.

Adamantane
 
Donohue J, Goodman S H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=22&spage=352
Acta Crystallographica 22 (1967) 352-354
The crystal structure of adamantane:
An example of a false minimum in least squares
Note: low temperature phase
Locality: synthetic
_database_code_amcsd 0009308
6.60 6.60 8.81 90 90 90 P-42_1c
atom      x     y      z
C1   -.0296 .1870  .0999
C2    .1580 .2187 -.0009
C3        0     0  .2006
H1    -.054  .317   .164
H2     .141  .017   .267
H3     .290  .237   .070
H4     .129  .354  -.064
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Adamantane-methane-hydrate
 
Kirchner M T, Boese R, Billups W E, Norman L R
 
Journal of the American Chemical Society 126 (2004) 9407-9412
Gas hydrate single-crystal structure analyses
Sample: C10H16(CH4)5(H2O)34, T = 123 K
Locality: synthetic
_database_code_amcsd 0019152
12.3304 12.3304 9.9206 90 90 120 P6/mmm
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1      1/3    2/3  .1382      .0280  .0263  .0263   .031  .0131      0      0
H1      1/3    2/3   .063  .50  .042
H2     .299   .597   .159  .50  .042
O2   .13016  .2603      0      .0281  .0255  .0271  .0322  .0135      0      0
H3     .059   .223      0  .50  .042
H4     .153   .307   .063  .50  .042
O3        0 .38760 .35997      .0272  .0261  .0259  .0298  .0130      0 -.0018
H5        0   .452   .359  .50  .041
H6     .058   .394   .333  .50  .041
H7        0   .381   .446  .50  .041
O4   .20945 .41890 .22274      .0279  .0258  .0266  .0316  .0133  .0001  .0001
H8     .243   .486   .204  .50  .042
H9     .148   .406   .268  .50  .042
H10    .188   .376   .161  .50  .042
C1       .5     .5      0  .92  .045   .049   .049   .042   .027      0      0
H11   .5198  .5739  .0582  .35  .068
C2      1/3    2/3     .5 .872  .058   .063   .063   .046  .0317      0      0
H12   .4006  .7338  .5564 .291  .086
C3    .0714  .1429     .5  .84  .083   .048   .041   .158  .0204      0      0
H13   .1165  .2331     .5  .84  .125
C4        0      0   .301  .48  .092   .060   .060    .16   .030      0      0
C5    .0619  .1237   .362 .451  .122   .115   .084   .157   .042  -.018  -.037
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 2
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