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Information card for entry 4307000
Preview
| Coordinates | 4307000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5-Nitro-isocoumarin-3-carboxylic acid methyl ester |
|---|---|
| Formula | C11 H7 N O6 |
| Calculated formula | C11 H7 N O6 |
| SMILES | o1c(cc2c(c1=O)cccc2N(=O)=O)C(=O)OC |
| Title of publication | 1,2-HOIQO a Highly Versatile 1,2-HOPO Analogue |
| Authors of publication | Michael Seitz; Michael D. Pluth; Kenneth N. Raymond |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 351 - 353 |
| a | 7.473 ± 0.002 Å |
| b | 7.939 ± 0.003 Å |
| c | 10.195 ± 0.003 Å |
| α | 73.012 ± 0.005° |
| β | 69.945 ± 0.005° |
| γ | 68.208 ± 0.004° |
| Cell volume | 518.1 ± 0.3 Å3 |
| Cell temperature | 155 ± 2 K |
| Ambient diffraction temperature | 155 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4307000.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. |
4307000.cif |
| 179108 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70. |
4307000.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307000.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307000.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307000.cif |
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Users of the data should acknowledge the original authors of the
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