Information card for entry 4003999

Structure parameters

• Formula: C16 H17 Cd N6 O7
• Calculated formula: C16 H17 Cd N6 O7
• Title of publication: Efficient Capture of Trace Acetylene by an Ultramicroporous Metal‒Organic Framework with Purine Binding Sites
• Authors of publication: Sharma, Shivani; Mukherjee, Soumya; Desai, Aamod V.; Vandichel, Matthias; Dam, Gourab K.; Jadhav, Ashwini; Kociok-Köhn, Gabriele; Zaworotko, Michael J.; Ghosh, Sujit K.
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 10.0457 ± 0.0013 Å
• b: 14.95 ± 0.0015 Å
• c: 13.2054 ± 0.0017 Å
• α: 90°
• β: 97.794 ± 0.012°
• γ: 90°
• Cell volume: 1964.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1939
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No