Information card for entry 7227913

Structure parameters

• Common name: {L-Gln@TMeQ[6]}.Cl.11H2O
• Chemical name: complex2
• Formula: C45 H77 Cl N26 O26
• Calculated formula: C45 H55 Cl N26 O26
• SMILES: C12(C3(C)N4CN5C6C7N(C5=O)CN5C8C9N(C5=O)CN5C%10(C%11(C)N(C5=O)CN5C%12C%13N(C5=O)CN5C%14C(N(C5=O)CN1C4=O)N1C(=O)N%14CN%13C(=O)N%12CN%11C(=O)N%10CN9C(=O)N8CN7C(=O)N6CN3C(=O)N2C1)C)C.C(=O)(CC[C@@H](C(=O)O)[NH3+])N.[Cl-].O.O.O.O.O.O.O.O.O.O.O
• 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: 13.2985 ± 0.0015 Å
• b: 17.0458 ± 0.0019 Å
• c: 14.9506 ± 0.0017 Å
• α: 90°
• β: 108.985 ± 0.003°
• γ: 90°
• Cell volume: 3204.7 ± 0.6 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: 0.1557
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No