Information card for entry 7227909

Structure parameters

• Common name: {TMeQ[6]?Cd(H2O)3D-Val?TMeQ[6]}.(NO3)2.21H2O
• Chemical name: complex7
• Formula: C85 H139 Cd N51 O53
• Calculated formula: C85 H97 Cd N49 O45
• SMILES: [Cd]12([OH2])([OH2])([OH2])([O]=C(O2)[C@H]([NH3+])C(C)C)[O]=C2N3CN4C(=O)N5CN6C7N8C(=O)N9C7N(CN7C%10N(C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15C%16N(CN2C2N(C(=O)N(CN%17C(=O)N(C5(C)C4%17C)C8)C32)C%15)C(=[O]1)N(CN1C(=O)N(CN(C7=O)C%10%11)C%12(C)C%131C)C%14%16)C9)C6=O.O=C1N2CN3C4(C)N5CN6C(=O)N7C(N1CN1C8N(C(=O)N9CN%10C%11(N(CN(C89)C1=O)C(=O)N1CN8C9N(CN(C%111C)C%10=O)C(=O)N1CN%10C%11C%12N(C%10=O)CN(C4(N(CN%12C(=O)N%11CN(C91)C8=O)C3=O)C)C5=O)C)C7)C26.O.O.O.O.O.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: 13.4651 ± 0.0009 Å
• b: 16.34 ± 0.0011 Å
• c: 29.934 ± 0.002 Å
• α: 90°
• β: 100.665 ± 0.002°
• γ: 90°
• Cell volume: 6472.3 ± 0.8 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: 0.0523
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1132
• 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