Information card for entry 7245685

Structure parameters

• Formula: C18 H17 Cl N2 O3
• Calculated formula: C18 H17 Cl N2 O3
• Title of publication: Crystal Engineering of co-crystal of antipyrine and 2-chlorobenzoic acid: relative energetic contributions based on multipolar refinement
• Authors of publication: Bilal, Aqsa; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.4003 ± 0.0003 Å
• b: 7.1632 ± 0.0001 Å
• c: 18.4777 ± 0.0004 Å
• α: 90°
• β: 92.675 ± 0.001°
• γ: 90°
• Cell volume: 1639.51 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No