Information card for entry 2201069

Structure parameters

• Common name: 4-chloropropiophenone
• Chemical name: 1-(4-chlorophenyl)propane-1-one
• Formula: C9 H9 Cl O
• Calculated formula: C9 H9 Cl O
• SMILES: Clc1ccc(cc1)C(=O)CC
• Title of publication: Weak C—H···O hydrogen bonding and aromatic π‒π-stacking interactions in 1-(4-chlorophenyl)propan-1-one
• Authors of publication: Philip J. Cox
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o661 - o662
• a: 18.6188 ± 0.0014 Å
• b: 45.383 ± 0.004 Å
• c: 3.945 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3333 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No