Information card for entry 2017720

Structure parameters

• Chemical name: 4-(5,5'-dibromo-2'-chloro-4,4'-bipyridyl-2-yl)benzaldehyde
• Formula: C17 H9 Br2 Cl N2 O
• Calculated formula: C17 H9 Br2 Cl N2 O
• SMILES: O=Cc1ccc(cc1)c1ncc(c(c1)c1cc(Cl)ncc1Br)Br
• Title of publication: Conformational disorder in 4-(5,5'-dibromo-2'-chloro-4,4'-bipyridyl-2-yl)benzaldehyde: role of π–π and halogen interactions
• Authors of publication: Abboud, Mohamed; Kadimi, Amal; Mamane, Victor; Aubert, Emmanuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o381 - o384
• a: 7.5759 ± 0.0002 Å
• b: 8.4629 ± 0.0002 Å
• c: 13.1534 ± 0.0002 Å
• α: 103.082 ± 0.002°
• β: 94.473 ± 0.002°
• γ: 104.401 ± 0.002°
• Cell volume: 787.52 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes