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Information card for entry 2310765
Preview
| Coordinates | 2310765.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C17 H22 F N O2 |
|---|---|
| Calculated formula | C17 H22 F N O2 |
| Title of publication | N-H...O and C-H...F hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate. |
| Authors of publication | Schönleber, Andreas; van Smaalen, Sander; Weiss, Hans Christoph; Kesel, Andreas J. |
| Journal of publication | Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 652 - 659 |
| a | 10.8498 ± 0.0001 Å |
| b | 6.5247 ± 0.0001 Å |
| c | 21.3826 ± 0.0003 Å |
| α | 90° |
| β | 98.246 ± 0.001° |
| γ | 90° |
| Cell volume | 1498.06 ± 0.03 Å3 |
| Cell temperature | 97 ± 0.1 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for significantly intense reflections | 2.17 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.76 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2310765.cif |
| 201409 | 2017-09-28 | cif/2/31/07/ Updating bibliography in entries 2310762-2310766. |
2310765.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2310765.cif |
| 160951 | 2015-10-07 | cif/ Adding structures of 2310765 via cif-deposit CGI script. |
2310765.cif |
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