Information card for entry 4109072

Structure parameters

• Formula: C49 H44 Cl2 Cu2 N8 O6
• Calculated formula: C49 H44 Cl2 Cu2 N8 O6
• 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: 12.8528 ± 0.0015 Å
• b: 14.0181 ± 0.0016 Å
• c: 14.4074 ± 0.0017 Å
• α: 90°
• β: 110.802 ± 0.002°
• γ: 90°
• Cell volume: 2426.6 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No