Information card for entry 2204859
Chemical name |
1,4,10,16,21-Pentaaza-7,13,24-triazoniabicyclo[8.8.8]hexacosane monohydrate clathrate trichloride hexahydrate |
Formula |
C18 H59 Cl3 N8 O7 |
Calculated formula |
C18 H59 Cl3 N8 O7 |
SMILES |
N12CCNCC[NH2+]CCN(CCNCC[NH2+]CC1)CC[NH2+]CCNCC2.[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O |
Title of publication |
1,4,10,16,21-Pentaaza-7,13,24-triazoniabicyclo[8.8.8]hexacosane monohydrate clathrate trichloride hexahydrate |
Authors of publication |
Farrell, David; McKee, Vickie; Nelson, Jane |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
1 |
Pages of publication |
o81 - o83 |
a |
14.271 ± 0.0006 Å |
b |
14.9228 ± 0.0006 Å |
c |
29.8597 ± 0.0012 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
6359 ± 0.4 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
5 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.0554 |
Residual factor for significantly intense reflections |
0.0376 |
Weighted residual factors for significantly intense reflections |
0.0897 |
Weighted residual factors for all reflections included in the refinement |
0.1023 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.034 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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https://www.crystallography.net/2204859.html