Information card for entry 7107356

Structure parameters

• Formula: C54 H49 Cd2 N10 O13.5
• Calculated formula: C54 H49 Cd2 N10 O13.5
• Title of publication: Hierarchical assembly of a homochiral triple concentric helical system in a novel 3D supramolecular metal-organic framework: synthesis, crystal structure, and SHG properties
• Authors of publication: Xiao-Li Sun; Wen-Chao Song; Shuang-Quan Zang; Chen-Xia Du; Hong-Wei Hou; Thomas C. W. Mak
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2113
• a: 21.0747 ± 0.0007 Å
• b: 21.0747 ± 0.0007 Å
• c: 11.2029 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4309.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No