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Information card for entry 7229221
Preview
| Coordinates | 7229221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 Ca I2 N6 O8 |
|---|---|
| Calculated formula | C12 H18 Ca0.5 I2 N6 O8 |
| Title of publication | Ionic co-crystals of enantiopure and racemic histidine with calcium halides |
| Authors of publication | Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 4.90323 ± 0.00009 Å |
| b | 10.54663 ± 0.00002 Å |
| c | 11.9651 ± 0.0003 Å |
| α | 94.539 ± 0.00013° |
| β | 95.9258 ± 0.00013° |
| γ | 102.703 ± 0.0013° |
| Cell volume | 597.058 ± 0.019 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor R(I) for significantly intense reflections | 0.0331 |
| Goodness-of-fit parameter for all reflections | 1.55828 |
| Method of determination | powder diffraction |
| 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 |
|---|---|---|---|
| 201157 (current) | 2017-09-22 | cif/ Adding structures of 7229218, 7229219, 7229220, 7229221, 7229222, 7229223, 7229224 via cif-deposit CGI script. |
7229221.cif |
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Users of the data should acknowledge the original authors of the
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