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Information card for entry 7228662
Preview
Coordinates | 7228662.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H10 I2 N2 O S |
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Calculated formula | C6 H10 I2 N2 O S |
SMILES | II.S=C1NC(=O)C(N1C)(C)C |
Title of publication | Hydrogen- and halogen-bond cooperativity in determining the crystal packing of dihalogen Charge-Transfer adducts: a study case from heterocyclic pentatomic chalcogenone donors |
Authors of publication | Lippolis, Vito; Aragoni, Maria Carla; Arca, Massimiliano; Isaia, Francesco; Demartin, Francesco; Bauza, Antonio; Frontera, Antonio; Montis, Riccardo |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
a | 7.9 ± 0.002 Å |
b | 11.379 ± 0.003 Å |
c | 12.977 ± 0.005 Å |
α | 90° |
β | 95.6 ± 0.03° |
γ | 90° |
Cell volume | 1161 ± 0.6 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0383 |
Residual factor for significantly intense reflections | 0.0258 |
Weighted residual factors for significantly intense reflections | 0.0683 |
Weighted residual factors for all reflections included in the refinement | 0.0721 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
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/7228662.html
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structural data.