Information card for entry 4325747

Structure parameters

• Formula: C40 H89 Ca2 Cl5 N24 O34
• Calculated formula: C40 H68 Ca2 Cl5 N24 O24
• SMILES: C1(=O)N2C3(C4(N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10C%11(C9(N(C(=O)N%11CN9C(N(C5)C5N(CN6C1=O)C(=O)N(C95)C%10)=O)CN1C8C7N(C1=O)CN1C4C3N(C2)C1=O)C)C)C)C.[Ca+2].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.[Ca+2].[Cl-].[Cl-].O.O.O.O.O.O
• 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: 10.454 ± 0.0017 Å
• b: 12.914 ± 0.002 Å
• c: 15.172 ± 0.002 Å
• α: 65.459 ± 0.002°
• β: 73.521 ± 0.002°
• γ: 73.497 ± 0.002°
• Cell volume: 1753.9 ± 0.5 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: 0.0536
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No