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Information card for entry 2228312
Preview
| Coordinates | 2228312.cif |
|---|---|
| Structure factors | 2228312.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(1-Naphthyl)benzonitrile |
|---|---|
| Formula | C17 H11 N |
| Calculated formula | C17 H11 N |
| SMILES | N#Cc1ccc(cc1)c1cccc2c1cccc2 |
| Title of publication | 4-(1-Naphthyl)benzonitrile |
| Authors of publication | Lima, Carlos F.; Gomes, Ligia R.; Santos, Luís M. N. B. F.; Low, John Nicolson |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3289 |
| a | 7.3387 ± 0.0003 Å |
| b | 11.3461 ± 0.0005 Å |
| c | 15.5804 ± 0.0007 Å |
| α | 71.237 ± 0.002° |
| β | 89.981 ± 0.002° |
| γ | 87.647 ± 0.002° |
| Cell volume | 1227.22 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0777 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228312.cif 2228312.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2228312.cif 2228312.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228312.cif 2228312.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228312.cif 2228312.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228312.cif 2228312.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228312.cif 2228312.hkl |
| 5775 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228312, 2228313, 2228314, 2228315, 2228316, 2228317, 2228318, 2228319, 2228320, 2228321 via cif-deposit CGI script. |
2228312.cif |
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Users of the data should acknowledge the original authors of the
structural data.