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Information card for entry 4510412
Preview
| Coordinates | 4510412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 Br N O2 |
|---|---|
| Calculated formula | C16 H18 Br N O2 |
| SMILES | O=C([O-])Cc1ccccc1Br.C[C@@H]([NH3+])c1ccccc1 |
| Title of publication | Crystal Engineering Approach toward Selective Formation of an Asymmetric Supramolecular Synthon in Primary Ammonium Monocarboxylate (PAM) Salts and Their Gelation Studies |
| Authors of publication | Adalder, Tapas Kumar; Dastidar, Parthasarathi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2254 |
| a | 9.1696 ± 0.0003 Å |
| b | 6.1 ± 0.0002 Å |
| c | 14.0886 ± 0.0006 Å |
| α | 90° |
| β | 102.164 ± 0.002° |
| γ | 90° |
| Cell volume | 770.35 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179651 (current) | 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 4/51/04. |
4510412.cif |
| 115649 | 2014-06-05 | cif/ Updating files of 4510410, 4510411, 4510412, 4510413, 4510414, 4510415, 4510416, 4510417, 4510418, 4510419, 4510420, 4510421, 4510422, 4510423, 4510424, 4510425, 4510426, 4510427, 4510428, 4510429, 4510430, 4510431, 4510432, 4510433, 4510434, 4510435, 4510436, 4510437, 4510438, 4510439, 4510440, 4510441 Original log message: Adding full bibliography for 4510410--4510441.cif. |
4510412.cif |
| 109581 | 2014-04-17 | cif/ Adding structures of 4510410, 4510411, 4510412, 4510413, 4510414, 4510415, 4510416, 4510417, 4510418, 4510419, 4510420, 4510421, 4510422, 4510423, 4510424, 4510425, 4510426, 4510427, 4510428, 4510429, 4510430, 4510431, 4510432, 4510433, 4510434, 4510435, 4510436, 4510437, 4510438, 4510439, 4510440, 4510441 via cif-deposit CGI script. |
4510412.cif |
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Users of the data should acknowledge the original authors of the
structural data.