Information card for entry 4109078

Structure parameters

• Formula: C50 H46 Cl6 Cu2 N8 O6
• Calculated formula: C50 H46 Cl6 Cu2 N8 O6
• SMILES: O1C(=CC(C)=[N]2c3cccc(c4nnc(o4)c4cccc([N]5=C(C=C(O[Cu]65[N](c5cccc(c7nnc(o7)c7cccc([N]8=C(C=C(O[Cu]128)C)C)c7)c5)=C(C)C=C(O6)C)C)C)c4)c3)C.ClC(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: [Cu(C24H22N4O3)].CH2Cl2: A Discrete Breathing Metallamacrocycle Showing Selective and Reversible Guest Adsorption with Retention of Single Crystallinity
• Authors of publication: Yu-Bin Dong; Qiang Zhang; Li-Li Liu; Jian-Ping Ma; Bo Tang; Ru-Qi Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1514 - 1515
• a: 13.0155 ± 0.0018 Å
• b: 14.487 ± 0.002 Å
• c: 14.856 ± 0.002 Å
• α: 90°
• β: 112.644 ± 0.002°
• γ: 90°
• Cell volume: 2585.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2859
• Weighted residual factors for all reflections included in the refinement: 0.3182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No