Information card for entry 7061506

Structure parameters

• Formula: C116 H122 Cd3 N18 O33
• Calculated formula: C104 H75 Cd3 N15 O20
• Title of publication: An anthracene-based microporous metal–organic framework for adsorbing CO2 and detecting TNP sensitivity
• Authors of publication: An, Qingbo; Bao, Siqi; Li, Xiao; Sun, Jing; Su, Zhongmin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 11377 - 11381
• a: 16.4608 ± 0.0009 Å
• b: 19.5414 ± 0.0011 Å
• c: 21.2468 ± 0.0012 Å
• α: 73.809 ± 0.001°
• β: 68.636 ± 0.001°
• γ: 73.241 ± 0.001°
• Cell volume: 5977.6 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0911
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No