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Information card for entry 4505705
Preview
| Coordinates | 4505705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H16 Cl2 N6 O5 |
|---|---|
| Calculated formula | C24 H16 Cl2 N6 O5 |
| SMILES | ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.O.n1ccccc1c1nc(nc(n1)c1ncccc1)c1[nH+]cccc1 |
| Title of publication | Crystal Engineering Using the Versatility of 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone with Organic and Metal Complex Partners |
| Authors of publication | Kabir, Md. Khayrul; Tobita, Hiroshi; Matsuo, Hiroshi; Nagayoshi, Kunimitsu; Yamada, Koichi; Adachi, Keiichi; Sugiyama, Yuichi; Kitagawa, Susumu; Kawata, Satoshi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 791 |
| a | 12.6615 ± 0.0017 Å |
| b | 10.93 ± 0.002 Å |
| c | 9.8978 ± 0.0019 Å |
| α | 63.737 ± 0.014° |
| β | 98.955 ± 0.013° |
| γ | 113.111 ± 0.012° |
| Cell volume | 1129.5 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (current) | 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 4/50/57. |
4505705.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4505705.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505705.cif |
| 53705 | 2012-04-20 | cif/ Adding structures of 4505704, 4505705, 4505706, 4505707 via cif-deposit CGI script. |
4505705.cif |
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Users of the data should acknowledge the original authors of the
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