Information card for entry 2016154

Structure parameters

• Chemical name: 4,4',6,6'-tetrachloro-2,2'-(piperazin-1,4-diyldimethylene)diphenol
• Formula: C18 H18 Cl4 N2 O2
• Calculated formula: C18 H18 Cl4 N2 O2
• SMILES: Clc1cc(CN2CCN(CC2)Cc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
• Title of publication: Monoclinic and orthorhombic polymorphs of 4,4',6,6'-tetrachloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
• Authors of publication: Kubono, Koji; Yokoi, Kunihiko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o535 - o537
• a: 7.4861 ± 0.0013 Å
• b: 17.2008 ± 0.0013 Å
• c: 8.0283 ± 0.0019 Å
• α: 90°
• β: 111.972 ± 0.013°
• γ: 90°
• Cell volume: 958.7 ± 0.3 ų
• Cell temperature: 298 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 significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes