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Information card for entry 4511585
Preview
| Coordinates | 4511585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 B Cl N2 O2 |
|---|---|
| Calculated formula | C18 H14 B Cl N2 O2 |
| SMILES | c12ccccc1nc1ccccc1n2.B(c1ccc(cc1)Cl)(O)O |
| Title of publication | Molecular Complexes of 4-Halophenylboronic Acids: A Systematic Exploration of Isostructurality and Structural Landscape |
| Authors of publication | SeethaLekshmi, Sunil; Varughese, Sunil; Giri, Lopamudra; Pedireddi, V. R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 4143 |
| a | 6.939 ± 0.004 Å |
| b | 9.959 ± 0.005 Å |
| c | 12.125 ± 0.007 Å |
| α | 80.167 ± 0.014° |
| β | 87.694 ± 0.015° |
| γ | 83.066 ± 0.015° |
| Cell volume | 819.4 ± 0.8 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0727 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511585.cif |
| 179662 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511585.cif |
| 122830 | 2014-09-06 | cif/ Updating files of 4511578, 4511579, 4511580, 4511581, 4511582, 4511583, 4511584, 4511585, 4511586, 4511587, 4511588, 4511589, 4511590, 4511591, 4511592, 4511593, 4511594 Original log message: Adding full bibliography for 4511578--4511594.cif. |
4511585.cif |
| 119763 | 2014-07-09 | cif/ Adding structures of 4511585 via cif-deposit CGI script. |
4511585.cif |
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Users of the data should acknowledge the original authors of the
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