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Information card for entry 4001551
Preview
| Coordinates | 4001551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 Br N O2 |
|---|---|
| Calculated formula | C13 H18 Br N O2 |
| SMILES | [O-]C(=O)/C=C/c1ccc(cc1)Br.CCCC[NH3+] |
| Title of publication | New Series of Organogelators Derived from a Combinatorial Library of Primary Ammonium Monocarboxylate Salts |
| Authors of publication | Ballabh, Amar; Trivedi, Darshak R.; Dastidar, Parthasarathi |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 16 |
| Pages of publication | 3795 |
| a | 5.5628 ± 0.0004 Å |
| b | 7.5055 ± 0.0005 Å |
| c | 16.4604 ± 0.0011 Å |
| α | 82.449 ± 0.001° |
| β | 88.785 ± 0.001° |
| γ | 71.481 ± 0.001° |
| Cell volume | 645.86 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0237 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001551.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001551.cif |
| 170537 | 2015-11-25 | cif/4 Fixing Z and Z' values and formulae |
4001551.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001551.cif |
| 47618 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001551 via cif-deposit CGI script. |
4001551.cif |
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Users of the data should acknowledge the original authors of the
structural data.