Information card for entry 7116619

Structure parameters

• Formula: C37 H40 Cl2 Li2 N4 O14
• Calculated formula: C37 H40 Cl2 Li2 N4 O14
• Title of publication: Mirror symmetry breaking upon spontaneous crystallization from a dynamic combinatorial library of macrocyclic imines
• Authors of publication: Krzysztof Ziach; Janusz Jurczak
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4306
• a: 7.6122 ± 0.0002 Å
• b: 18.1368 ± 0.0006 Å
• c: 14.751 ± 0.0005 Å
• α: 90°
• β: 96.894 ± 0.002°
• γ: 90°
• Cell volume: 2021.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No