Information card for entry 2200991

Structure parameters

• Common name: GBR12909
• Formula: C28 H34 Cl2 F2 N2 O
• Calculated formula: C28 H34 Cl2 F2 N2 O
• SMILES: [Cl-].[Cl-].[NH+]1(CC[NH+](CC1)CCCc1ccccc1)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: Twinned 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenyl)propyl)piperazinium chloride (GBR12909)
• Authors of publication: Flippen-Anderson, Judith L.; Deschamps, Jeffrey R; George, Clifford; Folk, John E.; Jacobson, Arthur E.; Rice, Kenner C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o81 - o82
• a: 8.5449 ± 0.0004 Å
• b: 14.3779 ± 0.0007 Å
• c: 23.27 ± 0.0012 Å
• α: 83.131 ± 0.003°
• β: 80.554 ± 0.003°
• γ: 89.963 ± 0.003°
• Cell volume: 2799.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No