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Information card for entry 8101887
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| Coordinates | 8101887.cif |
|---|---|
| External links | PubChem |
| Chemical name | 2-[3,5-bis(4-octyloxyphenyl)pyrazol-1-yl]pyridine |
|---|---|
| Formula | C36 H47 N3 O2 |
| Calculated formula | C36 H47 N3 O2 |
| Title of publication | Crystal structure of 2-[3,5-bis(4-octyloxyphenyl)pyrazol-1-yl]pyridine, C~36~H~47~N~3~O~2~ |
| Authors of publication | Torralba, M. C.; Cano, M.; Campo, J. A.; Heras, J. V.; Pinilla, E. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 617 - 619 |
| a | 10.7514 ± 0.0014 Å |
| b | 7.9539 ± 0.001 Å |
| c | 38.144 ± 0.005 Å |
| α | 90° |
| β | 92.326 ± 0.003° |
| γ | 90° |
| Cell volume | 3259.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1839 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1574 |
| Weighted residual factors for all reflections included in the refinement | 0.1988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.788 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
8101887.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. |
8101887.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101887.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101887.cif |
| 12626 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101887 via cif-deposit CGI script. |
8101887.cif |
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Users of the data should acknowledge the original authors of the
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