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Information card for entry 4505664
Preview
| Coordinates | 4505664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H16 Cl N3 O2 |
|---|---|
| Calculated formula | C17 H16 Cl N3 O2 |
| SMILES | Clc1ccccc1N/N=C(C(=O)Nc1ccccc1C)/C(=O)C |
| Title of publication | Maize 1: A Trimorphic Azo Pigment |
| Authors of publication | Price, Christopher P.; Grzesiak, Adam L.; Kampf, Jeff W.; Matzger, Adam J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 1021 |
| a | 8.2623 ± 0.0018 Å |
| b | 8.3431 ± 0.0017 Å |
| c | 12.144 ± 0.003 Å |
| α | 76.523 ± 0.004° |
| β | 83.988 ± 0.004° |
| γ | 73.782 ± 0.004° |
| Cell volume | 781 ± 0.3 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
4505664.cif |
| 179591 | 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 4/50/56. |
4505664.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505664.cif |
| 53681 | 2012-04-20 | cif/ Adding structures of 4505664, 4505665, 4505666 via cif-deposit CGI script. |
4505664.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.