Information card for entry 4133099

Structure parameters

• Formula: C28 H13 Cu2 N2 O14
• Calculated formula: C28 H13 Cu2 N2 O14
• Title of publication: Optimal Binding of Acetylene to a Nitro-Decorated Metal-Organic Framework.
• Authors of publication: Duong, Thien D.; Sapchenko, Sergey A.; da Silva, Ivan; Godfrey, Harry G. W.; Cheng, Yongqiang; Daemen, Luke L.; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 47
• Pages of publication: 16006 - 16009
• a: 18.3933 ± 0.0006 Å
• b: 18.3933 ± 0.0006 Å
• c: 52.3346 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15333.4 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.3166
• Weighted residual factors for all reflections included in the refinement: 0.3301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.517
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No