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Information card for entry 2229489
Preview
Coordinates | 2229489.cif |
---|---|
Structure factors | 2229489.hkl |
Original IUCr paper | HTML |
Chemical name | 9-[(2-Hydroxybenzylidene)amino]-11-(2-hydroxyphenyl)-10,13-diphenyl-8-oxa- 12-azoniatricyclo[7.3.1.0^2,7^]trideca-2(7),3,5-triene acetate ethanol disolvate |
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Formula | C42 H46 N2 O7 |
Calculated formula | C42 H46 N2 O7 |
SMILES | [C@H]12c3ccccc3O[C@]([C@@H]([C@H]([NH2+]1)c1c(O)cccc1)c1ccccc1)([C@H]2c1ccccc1)/N=C/c1c(O)cccc1.OCC.OCC.C(=O)(C)[O-].[C@@H]12c3ccccc3O[C@@]([C@H]([C@@H]([NH2+]1)c1c(O)cccc1)c1ccccc1)([C@@H]2c1ccccc1)/N=C/c1c(O)cccc1.OCC.OCC.C(=O)(C)[O-] |
Title of publication | 9-[(2-Hydroxybenzylidene)amino]-11-(2-hydroxyphenyl)-10,13-diphenyl-8-oxa-12-azoniatricyclo[7.3.1.0^2,7^]trideca-2(7),3,5-triene acetate ethanol disolvate |
Authors of publication | Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Soldatova, Svetlana A.; Khrustalev, Victor N. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 3 |
Pages of publication | o560 - o561 |
a | 13.5464 ± 0.001 Å |
b | 20.1124 ± 0.0015 Å |
c | 14.2535 ± 0.0011 Å |
α | 90° |
β | 105.118 ± 0.002° |
γ | 90° |
Cell volume | 3749 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0805 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.0915 |
Weighted residual factors for all reflections included in the refinement | 0.1069 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2229489.html
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