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Information card for entry 4504777
Preview
| Coordinates | 4504777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 Br N O2 |
|---|---|
| Calculated formula | C9 H10 Br N O2 |
| SMILES | c1(cc(ccc1)Br)/C=C/C(=O)[O-].[NH4+] |
| Title of publication | Supramolecular Assembly in Cinnamate Structures: The Influence of the Ammonium Ion and Halogen Interactions |
| Authors of publication | Chowdhury, Masrur; Kariuki, Benson M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 774 |
| a | 42.7088 ± 0.0015 Å |
| b | 4.0066 ± 0.0002 Å |
| c | 11.6089 ± 0.0006 Å |
| α | 90° |
| β | 90.411 ± 0.002° |
| γ | 90° |
| Cell volume | 1986.43 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504777.cif |
| 179582 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/47. |
4504777.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504777.cif |
| 47525 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504777, 4504778, 4504779, 4504780 via cif-deposit CGI script. |
4504777.cif |
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Users of the data should acknowledge the original authors of the
structural data.