Information card for entry 7222242

Structure parameters

• Formula: C41 H42 Cl2 N2 O10
• Calculated formula: C41 H42 Cl2 N2 O10
• SMILES: [O-]C(=O)CC(c1ccc(cc1)Cl)C[NH3+].OC(=O)c1ccccc1.[O-]C(=O)CC(C[NH3+])c1ccc(cc1)Cl.OC(=O)c1ccccc1.OC(=O)c1ccccc1
• Title of publication: Are gamma amino acids promising tools of crystal engineering? ‒ Multicomponent crystals of baclofen
• Authors of publication: Báthori, Nikoletta B.; Kilinkissa, Ornella E. Y.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 43
• Pages of publication: 8264
• a: 14.91 ± 0.003 Å
• b: 35.478 ± 0.007 Å
• c: 7.4293 ± 0.0015 Å
• α: 90°
• β: 99.21 ± 0.03°
• γ: 90°
• Cell volume: 3879.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.061
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No