Information card for entry 7247453

Structure parameters

• Formula: C22 H16 Cl4 N2 O2
• Calculated formula: C22 H16 Cl4 N2 O2
• Title of publication: Dichlorosubstitution as a steering tool in hydrogen bonded cocrystals: the nature of rigid and flexible coformers in crystal structures
• Authors of publication: Dubey, Ritesh; Singh, Sandeep
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 40
• Pages of publication: 5697 - 5705
• a: 8.0784 ± 0.0006 Å
• b: 8.0784 ± 0.0006 Å
• c: 32.831 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2142.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No