Information card for entry 7241619

Structure parameters

• Formula: C26 H26 Cl5 N O9
• Calculated formula: C26 H26 Cl5 N O9
• SMILES: Clc1ccc(cc1)C(CC(=O)O)C[NH3+].Clc1c(OCC(=O)[O-])ccc(Cl)c1.Clc1c(OCC(=O)O)ccc(Cl)c1.O
• Title of publication: Multicomponent crystals of baclofen with acids and bases—conformational flexibility and synthon versatility
• Authors of publication: Malapile, Ramokone Junia; Nyamayaro, Kudzanai; Nassimbeni, Luigi R.; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 91 - 99
• a: 7.4548 ± 0.0015 Å
• b: 13.856 ± 0.003 Å
• c: 14.684 ± 0.003 Å
• α: 81.27 ± 0.03°
• β: 81.44 ± 0.03°
• γ: 80.5 ± 0.03°
• Cell volume: 1466.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No