Information card for entry 4109070

Structure parameters

• Formula: C50 H48 Cl4 Cu2 N8 O6
• Calculated formula: C50 H48 Cl4 Cu2 N8 O6
• SMILES: c1ccc2cc1c1nnc(o1)c1cccc([N]3=C(C=C(O[Cu]43[N](c3cccc(c5nnc(o5)c5cccc([N]6[Cu]7([N]2=C(C)C=C(O7)C)OC(=CC=6C)C)c5)c3)=C(C)C=C(O4)C)C)C)c1.C(Cl)Cl.C(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: 12.7084 ± 0.0014 Å
• b: 14.2054 ± 0.0015 Å
• c: 14.8522 ± 0.0016 Å
• α: 90°
• β: 111.427 ± 0.001°
• γ: 90°
• Cell volume: 2495.9 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No