Information card for entry 2016155

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: 10.36 ± 0.003 Å
• b: 12.191 ± 0.0017 Å
• c: 15.332 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1936.4 ± 0.9 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes