Information card for entry 2220347

Structure parameters

• Chemical name: 4,4'-dichloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
• Formula: C18 H20 Cl2 N2 O2
• Calculated formula: C18 H20 Cl2 N2 O2
• SMILES: Oc1ccc(cc1CN1CCN(CC1)Cc1cc(Cl)ccc1O)Cl
• Title of publication: A monoclinic polymorph of 4,4'-dichloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
• Authors of publication: Kubono, Koji; Tsuno, Yuki; Tani, Keita; Yokoi, Kunihiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2446
• a: 15.755 ± 0.004 Å
• b: 9.2667 ± 0.0017 Å
• c: 5.9771 ± 0.0019 Å
• α: 90°
• β: 96.45 ± 0.02°
• γ: 90°
• Cell volume: 867.1 ± 0.4 ų
• Cell temperature: 298.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No