Information card for entry 2233408

Structure parameters

• Chemical name: 2,2'-[1,3-Diazinane-1,3-diylbis(methylene)]bis(4-bromophenol)
• Formula: C18 H20 Br2 N2 O2
• Calculated formula: C18 H20 Br2 N2 O2
• SMILES: Brc1ccc(O)c(CN2CN(CCC2)Cc2c(O)ccc(Br)c2)c1
• Title of publication: 2,2'-[1,3-Diazinane-1,3-diylbis(methylene)]bis(4-bromophenol)
• Authors of publication: Rivera, Augusto; Trujillo, Ginna Paola; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o498
• a: 5.9602 ± 0.0003 Å
• b: 17.2164 ± 0.0008 Å
• c: 17.7222 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1818.53 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes