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Information card for entry 7120185
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| Coordinates | 7120185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C15H14N2O5 |
|---|---|
| Chemical name | pCOOH-BI-CO2Me |
| Formula | C15 H14 N2 O5 |
| Calculated formula | C15 H14 N2 O5 |
| SMILES | O=C1N(C(=N/C1=C\c1ccc(cc1)C(=O)O)C)CC(=O)OC |
| Title of publication | A Metal-Organic Framework as a Flask: Photophysics of Confined Chromophores with a Benzylidene Imidazolinone Core |
| Authors of publication | Dolgopolova, Ekaterina A.; Moore, Thomas; Ejegbavwo, Otega; Pellechia, Perry J.; Smith, Mark D.; Shustova, Natalia |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 4.8131 ± 0.0005 Å |
| b | 11.3992 ± 0.0012 Å |
| c | 13.8148 ± 0.0014 Å |
| α | 92.391 ± 0.004° |
| β | 98.154 ± 0.004° |
| γ | 101.569 ± 0.003° |
| Cell volume | 733.12 ± 0.13 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1037 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120185.cif |
| 196951 | 2017-05-25 | cif/ Adding structures of 7120185, 7120186 via cif-deposit CGI script. |
7120185.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.