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Information card for entry 1559124
Preview
| Coordinates | 1559124.cif |
|---|---|
| Structure factors | 1559124.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2'-Oxybis[1,3-bis(4-methoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>d</i>][1,3,2]diazaborole] |
|---|---|
| Formula | C40 H36 B2 N4 O5 |
| Calculated formula | C40 H36 B2 N4 O5 |
| SMILES | O(B1N(c2ccc(OC)cc2)c2c(N1c1ccc(OC)cc1)cccc2)B1N(c2ccc(OC)cc2)c2c(N1c1ccc(OC)cc1)cccc2 |
| Title of publication | 2,2'-Oxybis[1,3-bis(4-methoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>d</i>][1,3,2]diazaborole] |
| Authors of publication | Mallard, Hannah H.; Kennedy, Nicholas D.; Rudman, Nathan A.; Greenwood, Alexa M.; Nicoleau, Jonathan; Angle, Corey E.; Torquato, Nicole A.; Gau, Micheal R.; Carroll, Patrick J.; Anstey, Mitchell R. |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | x201248 |
| a | 16.7584 ± 0.0015 Å |
| b | 13.6696 ± 0.0014 Å |
| c | 16.0291 ± 0.0017 Å |
| α | 90° |
| β | 111.125 ± 0.005° |
| γ | 90° |
| Cell volume | 3425.2 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559124.cif 1559124.hkl |
| 256562 | 2020-09-19 | cif/ hkl/ Adding structures of 1559124 via cif-deposit CGI script. |
1559124.cif 1559124.hkl |
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Users of the data should acknowledge the original authors of the
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