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Information card for entry 2010570
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2010570.cif |
---|---|
Structure factors | 2010570.hkl |
Original IUCr paper | HTML |
Common name | none |
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Chemical name | 2,11,13,21,29,31-hexamethyl-5,16,24-triaza-8,19,27-triazoniaheptacyclo- [10.10.6.1^1,3^.1^5,8^.1^10,14^.1^16,19^.1^24,27^]tritriaconta- 1,3(29),6,8(30),10,12,14(31),17,19(32),21,25,27(33)-dodecene tribromide dihydrate |
Formula | C33 H43 Br3 N6 O2 |
Calculated formula | C33 H43 Br3 N6 O2 |
SMILES | O.c1n2Cc3c(c4Cn5cc[n+](c5)Cc5c(c(C[n+]1cc2)c(c(C[n+]1ccn(c1)Cc(c4C)c3C)c5C)C)C)C.[Br-].[Br-].O.[Br-] |
Title of publication | A new tribridged imidazolium cyclophane |
Authors of publication | Yuan, Yi; Zhou, Haibing; Jiang, Zhonlin; Yan, Jiaming; Xie, Rugang |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2000 |
Journal volume | 56 |
Journal issue | 1 |
Pages of publication | e34 - e35 |
a | 9.855 ± 0.002 Å |
b | 17.306 ± 0.003 Å |
c | 10.607 ± 0.002 Å |
α | 90° |
β | 114.29 ± 0.01° |
γ | 90° |
Cell volume | 1648.9 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.06 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for all reflections included in the refinement | 0.073 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.884 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2010570.html
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