Information card for entry 7227914

Structure parameters

• Common name: {Cd(H2O)5(L-Met)@TMeQ[6]}.(NO3)2.10H2O
• Chemical name: complex4
• Formula: C45 H84 Cd N27 O35 S
• Calculated formula: C45 H55 Cd N27 O34 S
• 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)N1C(=O)N%17CN%15C(=O)N%14CN%13C(=O)N%12CN%10C(=O)N9CN7C(=O)N6CN3C(=O)N2C1)C%11=O)C)C8=O)C5=O)C.C(C[C@@H](C(=O)O[Cd]([OH2])([OH2])([OH2])([OH2])[OH2])[NH3+])SC.N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.N(=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: 12.0385 ± 0.0011 Å
• b: 12.9653 ± 0.0006 Å
• c: 12.9988 ± 0.0006 Å
• α: 117.301 ± 0.002°
• β: 93.649 ± 0.002°
• γ: 105.198 ± 0.002°
• Cell volume: 1699.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2464
• 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