Information card for entry 7205254
Formula |
C42 H39 N9 O6 |
Calculated formula |
C42 H39 N9 O6 |
SMILES |
O=C1N(C)c2cc3N(C)C(=O)c4cc5N(C)C(=O)c6cc(N(C)C(=O)c(c3)c2)cc(N(C(=O)c2cc(cc1c2)C(=O)N(C)c(c5)c4)C)c6.N#CC.N#CC.N#CC |
Title of publication |
Crystal structure of spherical aromatic amide: pseudopolymorphs and formation of infinite water cluster in the channel structure |
Authors of publication |
Masu, Hyuma; Sagara, Yuko; Imabeppu, Fumiaki; Takayanagi, Hiroaki; Katagiri, Kosuke; Kawahata, Masatoshi; Tominaga, Masahide; Kagechika, Hiroyuki; Yamaguchi, Kentaro; Azumaya, Isao |
Journal of publication |
CrystEngComm |
Year of publication |
2011 |
Journal volume |
13 |
Journal issue |
2 |
Pages of publication |
406 |
a |
9.133 ± 0.003 Å |
b |
19.628 ± 0.006 Å |
c |
22.662 ± 0.006 Å |
α |
90° |
β |
107.77 ± 0.01° |
γ |
90° |
Cell volume |
3869 ± 2 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 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 |
0.1482 |
Residual factor for significantly intense reflections |
0.0711 |
Weighted residual factors for significantly intense reflections |
0.1649 |
Weighted residual factors for all reflections included in the refinement |
0.1905 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.051 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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