Information card for entry 4513484

Structure parameters

• Formula: C17 H23 Cl Li N3 O3
• Calculated formula: C17 H23 Cl Li N3 O3
• SMILES: [Cl-].[Li]12([OH2])[N]3=Cc4oc(cc4)C(C)(C)c4oc(cc4)C=[N]1CC[NH]2CC3
• Title of publication: Chiral Crystals from Dynamic Combinatorial Libraries of Achiral Macrocyclic Imines
• Authors of publication: Ziach, Krzysztof; Jurczak, Janusz
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 4372
• a: 13.2887 ± 0.0004 Å
• b: 12.705 ± 0.0004 Å
• c: 21.5048 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3630.72 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No