Information card for entry 4513485

Structure parameters

• Formula: C19 H21.5 N3.5 Na O3 S
• Calculated formula: C19 H21.5 N3.5 Na O3 S
• 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: 8.7475 ± 0.0004 Å
• b: 11.5399 ± 0.0004 Å
• c: 19.9285 ± 0.0006 Å
• α: 90°
• β: 93.602 ± 0.003°
• γ: 90°
• Cell volume: 2007.71 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No