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Information card for entry 7241097
Preview
Coordinates | 7241097.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H18 Cl2 N4 O10 |
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Calculated formula | C22 H18 Cl2 N4 O10 |
Title of publication | Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: A combined X-ray structure and theoretical analysis |
Authors of publication | Sosa-Rivadeneyra, Martha Virginia; Perumal, Venkatesan; Flores-Manuel, Fermin; Bernès, Sylvain; Höpfl, Herbert; Ceron, Margarita; Thamotharan, Subbiah; Percino, M. Judith |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 4.7183 ± 0.0006 Å |
b | 10.9094 ± 0.0012 Å |
c | 11.9445 ± 0.0016 Å |
α | 74.12 ± 0.009° |
β | 81.304 ± 0.011° |
γ | 81.681 ± 0.01° |
Cell volume | 581.11 ± 0.13 Å3 |
Cell temperature | 295 ± 1 K |
Ambient diffraction temperature | 295 ± 1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0763 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for significantly intense reflections | 0.0598 |
Weighted residual factors for all reflections included in the refinement | 0.0677 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.841 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.56083 Å |
Diffraction radiation type | AgKα |
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/7241097.html
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Users of the data should acknowledge the original authors of the
structural data.