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Information card for entry 2017673
Preview
| Coordinates | 2017673.cif |
|---|---|
| Structure factors | 2017673.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[2-(2,6-Diisopropylanilino)-1-naphthyl]isoquinoline |
|---|---|
| Formula | C31 H30 N2 |
| Calculated formula | C31 H30 N2 |
| SMILES | CC(c1cccc(c1Nc1ccc2c(c1c1nccc3c1cccc3)cccc2)C(C)C)C |
| Title of publication | 1-[2-(2,6-Diisopropylanilino)-1-naphthyl]isoquinoline |
| Authors of publication | Howard, Ruth H.; Theobald, Nicola; Bochmann, Manfred; Wright, Joseph A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o310 - o312 |
| a | 9.0996 ± 0.001 Å |
| b | 11.2154 ± 0.0012 Å |
| c | 23.974 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2446.7 ± 0.5 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1121 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017673.cif 2017673.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017673.cif 2017673.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017673.cif 2017673.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017673.cif 2017673.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. | 2017673.cif 2017673.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017673.cif 2017673.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017673.cif 2017673.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017673.cif |
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Users of the data should acknowledge the original authors of the
structural data.