Information card for entry 4325744

Structure parameters

• Formula: C120 H301 Cl K2 N74 O126
• Calculated formula: C120 H132 Cl K2 N74 O48
• SMILES: [OH2][K]12([OH2])([OH2])(ON(=O)=O)[O]=C3N4C5(C6(C)N3CN3C(=[O]1)N1C7C3N3CN6C(=O)N5CN5C6C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N(C1)C1C%13N(C(=O)N1CN7C3=O)CN1C%12(C%11(C)N(C1=O)CN1C%10C9N(C1=O)CN8C5=O)C)C(=[O]2)N6C4)C.[Cl-].C1(=O)N2C3C4N5C(=O)N3CN3C6C7N(C3=O)CN3C8(C9(C)N(C3=O)CN3C(=O)N%10C%11C3N(C(=O)N%11CN3C%11C%12N(C3=O)CN3C%13(C(C)(N(C3=O)CN14)N(C5)C(=O)N%13CN%12C(=O)N%11C%10)C)CN9C(=O)N8CN7C(=O)N6C2)C.[OH2][K]12([OH2])([OH2])(ON(=O)=O)[O]=C3N4C5(C6(C)N3CN3C(=[O]1)N1C7C3N3CN6C(=O)N5CN5C6C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N(C1)C1C%13N(C(=O)N1CN7C3=O)CN1C%12(C%11(C)N(C1=O)CN1C%10C9N(C1=O)CN8C5=O)C)C(=[O]2)N6C4)C
• Title of publication: Difference of Coordination between Alkali- and Alkaline-Earth-Metal Ions to a Symmetrical α,α',δ,δ'-Tetramethylcucurbit[6]uril
• Authors of publication: Wen-Jian Chen; Da-Hai Yu; Xin Xiao; Yun-Qian Zhang; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao; Gang Wei
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6956 - 6964
• a: 14.3377 ± 0.0017 Å
• b: 14.3877 ± 0.0018 Å
• c: 27.836 ± 0.004 Å
• α: 81.131 ± 0.004°
• β: 89.708 ± 0.004°
• γ: 65.254 ± 0.004°
• Cell volume: 5141.2 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No