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Information card for entry 4506808
Preview
| Coordinates | 4506808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H12 N2 O3 |
|---|---|
| Calculated formula | C12 H12 N2 O3 |
| SMILES | O=c1c(cn(c2nc(ccc12)C)CC)C(=O)O |
| Title of publication | Polymorphs and Cocrystals of Nalidixic Acid |
| Authors of publication | Gangavaram, Swarupa; Raghavender, S.; Sanphui, Palash; Pal, Sharmistha; Manjunatha, Sulur G.; Nambiar, Sudhir; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 4963 |
| a | 10.0985 ± 0.0016 Å |
| b | 7.0684 ± 0.0014 Å |
| c | 15.296 ± 0.002 Å |
| α | 90° |
| β | 96.282 ± 0.014° |
| γ | 90° |
| Cell volume | 1085.3 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1543 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.889 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506808.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4506808.cif |
| 179604 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68. |
4506808.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506808.cif |
| 71825 | 2013-01-21 | cif/ Adding structures of 4506808 via cif-deposit CGI script. |
4506808.cif |
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Users of the data should acknowledge the original authors of the
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