Information card for entry 4104200

Structure parameters

• Formula: C6.25 H10 Cu N3 O0.5
• Calculated formula: C6.247 H10 Cu N3 O0.494
• Title of publication: Optimized Acetylene/Carbon Dioxide Sorption in a Dynamic Porous Crystal
• Authors of publication: Jie-Peng Zhang; Xiao-Ming Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5516 - 5521
• a: 19.6828 ± 0.0017 Å
• b: 19.6828 ± 0.0017 Å
• c: 14.205 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4765.9 ± 0.7 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No