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Information card for entry 7153415
Preview
| Coordinates | 7153415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H39 B N2 O4 |
|---|---|
| Calculated formula | C41 H39 B N2 O4 |
| SMILES | c1ccccc1c1ccc(C2=CC(c3ccc(c4ccccc4)[nH]3)=[O][B](c3ccccc3)(c3ccccc3)O2)[nH]1.CC(=O)C.CC(=O)C |
| Title of publication | Modification at a boron unit: tuning electronic and optical properties of pi-conjugated acyclic anion receptors. |
| Authors of publication | Maeda, Hiromitsu; Takayama, Mayumi; Kobayashi, Kazuki; Shinmori, Hideyuki |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2010 |
| Journal volume | 8 |
| Journal issue | 19 |
| Pages of publication | 4308 - 4315 |
| a | 10.102 ± 0.002 Å |
| b | 18.284 ± 0.005 Å |
| c | 18.278 ± 0.004 Å |
| α | 90° |
| β | 95.046 ± 0.01° |
| γ | 90° |
| Cell volume | 3363 ± 1.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0681 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153415.cif |
| 180320 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34. |
7153415.cif |
| 93760 | 2014-01-13 | cif/ Adding structures of 7153410, 7153411, 7153412, 7153413, 7153414, 7153415, 7153416, 7153417, 7153418, 7153419, 7153420 via cif-deposit CGI script. |
7153415.cif |
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Users of the data should acknowledge the original authors of the
structural data.