Information card for entry 7247445

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: 18.809 ± 0.003 Å
• b: 3.8575 ± 0.0006 Å
• c: 29.184 ± 0.005 Å
• α: 90°
• β: 98.486 ± 0.007°
• γ: 90°
• Cell volume: 2094.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No