Information card for entry 7247449

Structure parameters

• Formula: C18 H12 Cl2 N2 O
• Calculated formula: C18 H12 Cl2 N2 O
• SMILES: c1(c(cccc1Cl)Cl)O.c1ccc2ccc3cccnc3c2n1
• 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: 10.5269 ± 0.0011 Å
• b: 12.0193 ± 0.0012 Å
• c: 13.2546 ± 0.0014 Å
• α: 90°
• β: 113.08 ± 0.005°
• γ: 90°
• Cell volume: 1542.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0454
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No