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Information card for entry 8000331
Preview
| Coordinates | 8000331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N6 O6 |
|---|---|
| Calculated formula | C13 H14 N6 O6 |
| SMILES | O=C1N(C(=O)N(c2c1n(cn2)C)C)C.[nH]1nc(cc1C(=O)O)C(=O)O |
| 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 | 7.4335 ± 0.0003 Å |
| b | 7.8619 ± 0.0003 Å |
| c | 14.0401 ± 0.0004 Å |
| α | 78.971 ± 0.003° |
| β | 76.114 ± 0.003° |
| γ | 67.082 ± 0.003° |
| Cell volume | 729.26 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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 |
|---|---|---|---|
| 246582 (current) | 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. |
8000331.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. |
8000331.cif |
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Users of the data should acknowledge the original authors of the
structural data.