Information card for entry 7227908

Structure parameters

• Common name: {D-Gln@TMeQ[6]}.Cl.11H2O
• Chemical name: complex1
• Formula: C45 H77 Cl N26 O26
• Calculated formula: C45 H55 Cl N26 O26
• SMILES: C12C3N4CN5C6(C7(C)N(CN8C9C%10N(CN%11C%12C%13N(C%11=O)CN%11C%14(C%15(C)N(CN%16C%17C(N(CN1C4=O)C%16=O)N1CN2C(=O)N3CN6C(=O)N7CN9C(=O)N%10CN%12C(=O)N%13CN%14C(=O)N%15CN%17C1=O)C%11=O)C)C8=O)C5=O)C.C(=O)(CC[C@H](C(=O)O)[NH3+])N.O.O.O.[Cl-].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: 13.3102 ± 0.0019 Å
• b: 17.025 ± 0.002 Å
• c: 14.896 ± 0.002 Å
• α: 90°
• β: 108.86 ± 0.004°
• γ: 90°
• Cell volume: 3194.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1773
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.3059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No