Information card for entry 4508558

Structure parameters

• Common name: 8 - PCH532 Cd A-DDBuC[4] TMEPhen
• Formula: C129 H175 Cd2 N11 O32
• Calculated formula: C129 H157 Cd2 N11 O32
• SMILES: c12Cc3cc4cc(Cc5cccc(Cc6cc(cc(Cc(ccc1)c2O)c6OCCCC)C1=[O][Cd]26(O1)([O]=C(c1cc7Cc8cccc(Cc9cc(cc(Cc%10cccc(Cc(c1)c7OCCCC)c%10O)c9OCCCC)C1=[O][Cd]79([O]=C4O7)([n]4cc(c(c7c4c4[n]9cc(c(c4cc7)C)C)C)C)O1)c8O)O2)[n]1cc(c(c2ccc4c(c(c[n]6c4c12)C)C)C)C)c5O)c3OCCCC.O.CN(C=O)C.CN(C=O)C.CN(C)C=O.O.O.O.O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O.O.O.O
• Title of publication: Enhancing Strategies for the Assembly of Metal‒Organic Systems with Inherent Cavity-Containing Calix[4]arenes
• Authors of publication: Cholewa, Piotr P.; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5165
• a: 17.7359 ± 0.001 Å
• b: 19.866 ± 0.0015 Å
• c: 21.1162 ± 0.0012 Å
• α: 79.62 ± 0.005°
• β: 74.012 ± 0.003°
• γ: 63.599 ± 0.003°
• Cell volume: 6392 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.2811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No