Information card for entry 7227911

Structure parameters

• Common name: D-Ser?TMeQ[6].Cl.10H2O
• Chemical name: complex5
• Formula: C43 H72 Cl N25 O25
• Calculated formula: C43 H52 N25 O24.5
• Title of publication: Supramolecular complexes of α,α′,δ,δ′-tetramethyl-cucurbit[6]uril binding with enantiomeric amino acids
• Authors of publication: Shan, Pei-Hui; Tu, Shi-Chun; Lin, Rui-Lian; Tao, Zhu; Liu, Jing-Xin; Xiao, Xin
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 2168
• a: 13.219 ± 0.003 Å
• b: 17.089 ± 0.004 Å
• c: 15.467 ± 0.003 Å
• α: 90°
• β: 112.608 ± 0.007°
• γ: 90°
• Cell volume: 3225.5 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No