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Information card for entry 4113081
Preview
| Coordinates | 4113081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C77 H90 Cl2 O12 |
|---|---|
| Calculated formula | C76 H88 O12 |
| SMILES | O(c1c2Cc3c(OCCC)c(Cc4c(OCCC)c(Cc5c(OCCC)c(Cc1cc(c2)c1c(OC)cc(c(OC)c1)C)cc(c5)c1c(OC)cc(c(OC)c1)C)cc(c4)c1c(OC)cc(c(OC)c1)C)cc(c3)c1c(OC)cc(c(OC)c1)C)CCC |
| Title of publication | Synthesis of a Calix[4]arene Derivative for Isolation of a Stable Cation Radical Salt for Use as a Colorimetric Sensor of Nitric Oxide |
| Authors of publication | Rajendra Rathore; Sameh H. Abdelwahed; Ilia A. Guzei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 13582 - 13583 |
| a | 12.8595 ± 0.0007 Å |
| b | 16.945 ± 0.001 Å |
| c | 17.3999 ± 0.001 Å |
| α | 94.467 ± 0.001° |
| β | 92.188 ± 0.001° |
| γ | 107.83 ± 0.001° |
| Cell volume | 3590.7 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0866 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4113081.cif |
| 178901 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30. |
4113081.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113081.cif |
| 65501 | 2012-09-05 | cif/ Adding structures of 4113081 via cif-deposit CGI script. |
4113081.cif |
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Users of the data should acknowledge the original authors of the
structural data.