Information card for entry 2218835
Common name |
Cytenamide‒1,4-dioxane (2/1) |
Chemical name |
5<i>H</i>-dibenzo[a,d]cycloheptatriene-5-carboxamide 1,4-dioxane hemisolvate |
Formula |
C36 H34 N2 O4 |
Calculated formula |
C36 H34 N2 O4 |
SMILES |
C(=O)(C1c2ccccc2C=Cc2ccccc12)N.C(=O)(C1c2ccccc2C=Cc2ccccc12)N.C1COCCO1 |
Title of publication |
Cytenamide‒1,4-dioxane (2/1) |
Authors of publication |
Johnston, Andrea; Florence, Alastair J.; Fabbiani, Francesca J. A.; Shankland, Kenneth; Bedford, Colin T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
7 |
Pages of publication |
o1345 - o1346 |
a |
24.0888 ± 0.0007 Å |
b |
5.6066 ± 0.0002 Å |
c |
21.105 ± 0.0006 Å |
α |
90° |
β |
90.313 ± 0.003° |
γ |
90° |
Cell volume |
2850.32 ± 0.15 Å3 |
Cell temperature |
160 K |
Ambient diffraction temperature |
160 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.101 |
Residual factor for significantly intense reflections |
0.068 |
Weighted residual factors for all reflections |
0.121 |
Weighted residual factors for significantly intense reflections |
0.114 |
Weighted residual factors for all reflections included in the refinement |
0.121 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.08 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2218835.html