Information card for entry 7247442

Structure parameters

• Formula: C18 H12 Cl2 N2 O
• Calculated formula: C18 H12 Cl2 N2 O
• SMILES: c1(c(c(ccc1)Cl)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: 7.0782 ± 0.0007 Å
• b: 12.8899 ± 0.0012 Å
• c: 17.2503 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1573.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No