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Information card for entry 2236395
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| Coordinates | 2236395.cif |
|---|---|
| Structure factors | 2236395.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>N</i>\ρightarrow<i>B</i>)-4-Methyl-3-pyridyl[<i>N</i>- methyliminodiacetate-<i>O</i>,<i>O'</i>,<i>N</i>]borane |
|---|---|
| Formula | C11 H13 B N2 O4 |
| Calculated formula | C11 H13 B N2 O4 |
| SMILES | C[N]12CC(=O)O[B]1(OC(=O)C2)c1c(ccnc1)C |
| Title of publication | (<i>N</i>\ρightarrow <i>B</i>)-4-Methyl-3-pyridyl[<i>N</i>-methyliminodiacetate-<i>O</i>,<i>O</i>',<i>N</i>]borane |
| Authors of publication | Dabrowski, Marek; Durka, Krzysztof; Serwatowski, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3070 |
| a | 7.306 ± 0.003 Å |
| b | 14.7425 ± 0.0004 Å |
| c | 10.8281 ± 0.0019 Å |
| α | 90° |
| β | 96.91 ± 0.04° |
| γ | 90° |
| Cell volume | 1157.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0662 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181285 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/63. |
2236395.cif 2236395.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236395.cif 2236395.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236395.cif 2236395.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236395.cif 2236395.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236395.cif 2236395.hkl |
| 69965 | 2012-12-21 | cif/ Adding structures of 2236395 via cif-deposit CGI script. |
2236395.cif |
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Users of the data should acknowledge the original authors of the
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