Information card for entry 7200343

Structure parameters

• Formula: C16 H14 Cl2 N2 O2
• Calculated formula: C16 H14 Cl2 N2 O2
• SMILES: c1(ccc(cc1)Cl)NC(=O)CCC(=O)Nc1ccc(cc1)Cl
• Title of publication: Halogen⋯halogen interactions in assembling β-sheets into 2D layers in the bis-(4-halo-phenylamido)alkanes and their co-crystals via inter-halogen interactions
• Authors of publication: Samai, Suman; Biradha, Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 482 - 492
• a: 8.4189 ± 0.0006 Å
• b: 9.4168 ± 0.0006 Å
• c: 9.7128 ± 0.0007 Å
• α: 90°
• β: 92.498 ± 0.002°
• γ: 90°
• Cell volume: 769.29 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0417
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.485
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No