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Information card for entry 1563369
Preview
Coordinates | 1563369.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H7 Cl2 N4 O2 |
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Calculated formula | C15 H7 Cl2 N4 O2 |
SMILES | ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.[n+]1(ccc(cc1)C#N)C |
Title of publication | Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure |
Authors of publication | Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita E.; Zakharov, Boris A.; Boldyreva, Elena V.; Jelsch, Christian; Kojić-Prodić, Biserka |
Journal of publication | IUCrJ |
Year of publication | 2021 |
Journal volume | 8 |
Journal issue | 4 |
a | 6.6277 ± 0.0004 Å |
b | 10.005 ± 0.0001 Å |
c | 20.3418 ± 0.0001 Å |
α | 90° |
β | 94.609 ± 0.005° |
γ | 90° |
Cell volume | 1344.51 ± 0.08 Å3 |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1231 |
Residual factor for significantly intense reflections | 0.1231 |
Weighted residual factors for significantly intense reflections | 0.0633 |
Weighted residual factors for all reflections included in the refinement | 0.0715 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.27 |
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/1563369.html
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