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Information card for entry 4001288
Preview
| Coordinates | 4001288.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H28 Br N O |
|---|---|
| Calculated formula | C14 H28 Br N O |
| SMILES | CC1(C)C[C@@H]2C[C@@](C1)(C)C[N+]12CCCC1.[Br-].O.CC1(C)C[C@H]2C[C@](C1)(C)C[N+]12CCCC1.[Br-].O |
| Title of publication | Pure Silica Large Pore Zeolite ITQ-7: Synthetic Strategies, Structure-Directing Effects, and Control and Nature of Structural Disorder |
| Authors of publication | Villaescusa, L. A.; Díaz, I.; Barrett, P. A.; Nair, S.; LLoris-Cormano, J. M.; Martínez-Mañez, R.; Tsapatsis, M.; Liu, Z.; Terasaki, O.; Camblor, M. A. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2007 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1601 |
| a | 8.1795 ± 0.0015 Å |
| b | 14.494 ± 0.003 Å |
| c | 26.543 ± 0.004 Å |
| α | 90° |
| β | 97.8 ± 0.013° |
| γ | 90° |
| Cell volume | 3117.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1037 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections | 0.1958 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Goodness-of-fit parameter for all reflections | 1.085 |
| Goodness-of-fit parameter for significantly intense reflections | 1.109 |
| 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. |
4001288.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. |
4001288.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001288.cif |
| 45157 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4001288 via cif-deposit CGI script. |
4001288.cif |
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