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Information card for entry 2237869
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| Coordinates | 2237869.cif |
|---|---|
| Structure factors | 2237869.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Diphenylphosphanyl-8-methyl-1,5-naphthyridine |
|---|---|
| Formula | C21 H17 N2 P |
| Calculated formula | C21 H17 N2 P |
| SMILES | Cc1ccnc2c1nccc2P(c1ccccc1)c1ccccc1 |
| Title of publication | 4-Diphenylphosphanyl-8-methyl-1,5-naphthyridine |
| Authors of publication | Chen, Chen; Wang, Kun-Yan; Liu, Jin-Fang; Wang, Dan-Feng; Zhu, Hong-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o928 |
| a | 7.232 ± 0.0014 Å |
| b | 7.447 ± 0.0015 Å |
| c | 16.78 ± 0.003 Å |
| α | 99.78 ± 0.03° |
| β | 93.35 ± 0.03° |
| γ | 98.58 ± 0.03° |
| Cell volume | 877.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1327 |
| Weighted residual factors for all reflections included in the refinement | 0.1545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237869.cif 2237869.hkl |
| 181300 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/78. |
2237869.cif 2237869.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237869.cif 2237869.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237869.cif 2237869.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237869.cif 2237869.hkl |
| 86549 | 2013-07-11 | cif/ Adding structures of 2237869 via cif-deposit CGI script. |
2237869.cif |
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Users of the data should acknowledge the original authors of the
structural data.