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Information card for entry 7208532
Preview
| Coordinates | 7208532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H9 N O3 |
|---|---|
| Calculated formula | C7 H9 N O3 |
| Title of publication | Cooperative induction in double H-bonding donor/acceptor compounds: Chains vs. ribbons |
| Authors of publication | Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Barbas, Rafael; Alcobé, Xavier; Font-Bardia, Mercè; Tomàs, Salvador |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 5745 |
| a | 7.619 ± 0.014 Å |
| b | 7.888 ± 0.011 Å |
| c | 8.147 ± 0.009 Å |
| α | 65.33 ± 0.09° |
| β | 66.81 ± 0.08° |
| γ | 72.58 ± 0.1° |
| Cell volume | 403.6 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1378 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.1674 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208532.cif |
| 180416 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/85. |
7208532.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208532.cif |
| 66483 | 2012-09-11 | cif/ Adding structures of 7208529, 7208530, 7208531, 7208532 via cif-deposit CGI script. |
7208532.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.