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Information card for entry 8000339
Preview
| Coordinates | 8000339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | theophylline:2,5-diflurobenzoic acid |
|---|---|
| Formula | C21 H16 F4 N4 O6 |
| Calculated formula | C21 H16 F4 N4 O6 |
| Title of publication | Experimental Insights into the Electronic Nature, Spectral Features, and Role of Entropy in Short CH<sub>3</sub>···CH<sub>3</sub> Hydrophobic Interactions. |
| Authors of publication | Sarkar, Sounak; Thomas, Sajesh P.; Potnuru, Lokeswara Rao; Edwards, Alison J.; Grosjean, Arnaud; Ramanathan, Krishna Venkatachala; Guru Row, T. N. |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2019 |
| Journal volume | 10 |
| Journal issue | 22 |
| Pages of publication | 7224 - 7229 |
| a | 6.7952 ± 0.0001 Å |
| b | 7.4236 ± 0.0001 Å |
| c | 20.4083 ± 0.0002 Å |
| α | 93.501 ± 0.001° |
| β | 99.23 ± 0.001° |
| γ | 90.718 ± 0.001° |
| Cell volume | 1014.01 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 ± 0.13 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for all reflections included in the refinement | 0.05 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| 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. |
8000339.cif |
| 246582 | 2020-01-04 | cif/ Updating files of 8000326, 8000327, 8000328, 8000329, 8000330, 8000331, 8000332, 8000333, 8000334, 8000335, 8000336, 8000337, 8000338, 8000339, 8000340, 8000341, 8000342, 8000343, 8000344, 8000345, 8000346, 8000347 Original log message: Adding full bibliography for 8000326--8000347.cif. |
8000339.cif |
| 227482 | 2019-11-12 | cif/ Adding structures of 8000326, 8000327, 8000328, 8000329, 8000330, 8000331, 8000332, 8000333, 8000334, 8000335, 8000336, 8000337, 8000338, 8000339, 8000340, 8000341, 8000342, 8000343, 8000344, 8000345, 8000346, 8000347 via cif-deposit CGI script. |
8000339.cif |
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Users of the data should acknowledge the original authors of the
structural data.