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Information card for entry 2232657
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| Coordinates | 2232657.cif |
|---|---|
| Structure factors | 2232657.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Isonicotinamide‒2-naphthoic acid (1/1) |
|---|---|
| Formula | C17 H14 N2 O3 |
| Calculated formula | C17 H14 N2 O3 |
| SMILES | c1(ccncc1)C(=O)N.c1(ccc2ccccc2c1)C(=O)O |
| Title of publication | Isonicotinamide‒2-naphthoic acid (1/1) |
| Authors of publication | Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3440 |
| a | 8.6665 ± 0.0017 Å |
| b | 23.752 ± 0.005 Å |
| c | 7.3793 ± 0.0015 Å |
| α | 90° |
| β | 110.33 ± 0.03° |
| γ | 90° |
| Cell volume | 1424.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232657.cif 2232657.hkl |
| 181248 | 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 2/23/26. |
2232657.cif 2232657.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. |
2232657.cif 2232657.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232657.cif 2232657.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. | 2232657.cif 2232657.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232657.cif 2232657.hkl |
| 31533 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232657 via cif-deposit CGI script. |
2232657.cif |
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Users of the data should acknowledge the original authors of the
structural data.