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Information card for entry 8000145
Preview
| Coordinates | 8000145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 N O3 |
|---|---|
| Calculated formula | C27 H27 N O3 |
| SMILES | Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O.O=n1cccc2ccccc12 |
| Title of publication | Complexation of Some Phenol Hosts with Quinoline N-Oxide and the Structural Studies of Their Complexes by X-ray Crystallography |
| Authors of publication | Hatano, Bunpei; Aikawa, Akiko; Katagiri, Hiroshi; Tagaya, Hideyuki; Takahashi, Hiroki |
| Journal of publication | Chemistry Letters |
| Year of publication | 2007 |
| Journal volume | 36 |
| Journal issue | 10 |
| Pages of publication | 1272 |
| a | 10.027 ± 0.002 Å |
| b | 18.751 ± 0.004 Å |
| c | 13.911 ± 0.002 Å |
| α | 90° |
| β | 124.174 ± 0.01° |
| γ | 90° |
| Cell volume | 2163.9 ± 0.7 Å3 |
| Cell temperature | 108 K |
| Ambient diffraction temperature | 108 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 | 0.1948 |
| Residual factor for significantly intense reflections | 0.1351 |
| Weighted residual factors for significantly intense reflections | 0.3129 |
| Weighted residual factors for all reflections included in the refinement | 0.3485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000145.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000145.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000145.cif |
| 94292 | 2014-01-22 | cif/ Adding structures of 8000145 via cif-deposit CGI script. |
8000145.cif |
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Users of the data should acknowledge the original authors of the
structural data.