Information card for entry 7247450

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: 7.4028 ± 0.0009 Å
• b: 7.9597 ± 0.001 Å
• c: 9.349 ± 0.0012 Å
• α: 100.674 ± 0.007°
• β: 94.021 ± 0.007°
• γ: 100.27 ± 0.007°
• Cell volume: 529.64 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No