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Information card for entry 4507129
Preview
| Coordinates | 4507129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H28 Cl2 N4 O4 S |
|---|---|
| Calculated formula | C28 H28 Cl2 N4 O4 S |
| SMILES | S(=O)(=O)([O-])C.Clc1ccc(Nc2cc3nc4c([n+](c3cc2NC(C)C)c2ccc(Cl)cc2)cccc4)cc1.O |
| Title of publication | Clofazimine Mesylate: A High Solubility Stable Salt |
| Authors of publication | Bolla, Geetha; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 6250 |
| a | 9.5945 ± 0.0012 Å |
| b | 11.0456 ± 0.0012 Å |
| c | 14.4628 ± 0.0011 Å |
| α | 110.173 ± 0.009° |
| β | 95.859 ± 0.009° |
| γ | 94.929 ± 0.009° |
| Cell volume | 1419.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1063 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507129.cif |
| 201982 | 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. |
4507129.cif |
| 179607 | 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 4/50/71. |
4507129.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507129.cif |
| 71975 | 2013-01-21 | cif/ Adding structures of 4507129 via cif-deposit CGI script. |
4507129.cif |
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Users of the data should acknowledge the original authors of the
structural data.