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Information card for entry 8103174
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| Coordinates | 8103174.cif |
|---|---|
| External links | PubChem |
| Chemical name | 4-phenylbutylammonium dihydrogenphosphate |
|---|---|
| Formula | C10 H18 N O4 P |
| Calculated formula | C10 H18 N O4 P |
| SMILES | P(=O)([O-])(O)O.[NH3+]CCCCc1ccccc1 |
| Title of publication | Crystal structure of 4-phenylbutylammonium dihydrogen phosphate, [C6H5(CH2)4NH3)](H2PO4) |
| Authors of publication | Jaeun Kang; Kyungna Jung; Jeesun Ahn; Yeonsun Jung; Seonhong Kim; Yumi Lee; Hoseop Yun; Junghwan Do |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 3 |
| Pages of publication | 423 |
| a | 7.2178 ± 0.0014 Å |
| b | 36.6 ± 0.007 Å |
| c | 9.1878 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2427.2 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103174.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103174.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103174.cif |
| 29177 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103174 via cif-deposit CGI script. |
8103174.cif |
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