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Information card for entry 7229220
Preview
Coordinates | 7229220.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H24 Ca I2 N6 O7 |
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Calculated formula | C12 H24 Ca I2 N6 O7 |
SMILES | [Ca]1(OC(=O)[C@@H]([NH3+])Cc2nc[nH]c2)(OC(=O)[C@@H]([NH3+])Cc2nc[nH]c2)([OH2])([OH2])[O]=C(O[Ca]([OH2])([O]=C(O1)[C@@H]([NH3+])Cc1nc[nH]c1)[OH2])[C@@H]([NH3+])Cc1nc[nH]c1.[I-].O.[I-].[I-].O.[I-] |
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 | 4.9123 ± 0.0006 Å |
b | 20.333 ± 0.002 Å |
c | 23.505 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2347.7 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 20 |
Hermann-Mauguin space group symbol | C 2 2 21 |
Hall space group symbol | C 2c 2 |
Residual factor for all reflections | 0.1619 |
Residual factor for significantly intense reflections | 0.0698 |
Weighted residual factors for significantly intense reflections | 0.0831 |
Weighted residual factors for all reflections included in the refinement | 0.1058 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7229220.html
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