Information card for entry 2007315

Structure parameters

• Chemical name: 5,5'-Dibromo-2,2'-dihydroxy-3,3'-(piperazine-1,4-diyldimethylene) dibenzaldehyde
• Formula: C20 H20 Br2 N2 O4
• Calculated formula: C20 H20 Br2 N2 O4
• SMILES: O=Cc1cc(Br)cc(c1O)CN1CCN(CC1)Cc1cc(Br)cc(c1O)C=O
• Title of publication: 5,5'-Dibromo-2,2'-dihydroxy-3,3'-(piperazine-1,4-diyldimethylene)dibenzaldehyde
• Authors of publication: R.Thirumurugan; S.Shanmuga Sundara Raj; G.Shanmugam; Hoong-Kun Fun; K.Chinnakali; Suchada Chantrapromma; M.Marappan; M.Kandaswamy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 780 - 781
• a: 8.825 ± 0.002 Å
• b: 16.518 ± 0.002 Å
• c: 7.368 ± 0.002 Å
• α: 90°
• β: 111.39 ± 0.02°
• γ: 90°
• Cell volume: 1000.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.0805
• Goodness-of-fit parameter for all reflections: 0.935
• Goodness-of-fit parameter for significantly intense reflections: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No