Information card for entry 7241096

Structure parameters

• Formula: C20 H14 Cl2 N4 O6
• Calculated formula: C20 H14 Cl2 N4 O6
• 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: 8.4521 ± 0.0005 Å
• b: 5.1303 ± 0.0002 Å
• c: 23.1482 ± 0.0014 Å
• α: 90°
• β: 99.316 ± 0.005°
• γ: 90°
• Cell volume: 990.51 ± 0.09 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No