Information card for entry 1554194

Structure parameters

• Formula: C31 H26 Cu3 N O15 P2
• Calculated formula: C31 H26 Cu3 N O15 P2
• Title of publication: Rational design of phosphonocarboxylate metal‒organic frameworks for light hydrocarbon separations
• Authors of publication: Li, Lan; Yin, Qi; Li, Hong-Fang; Liu, Tian-Fu; Cao, Rong
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1436
• a: 12.8613 ± 0.0001 Å
• b: 18.9007 ± 0.0002 Å
• c: 20.5254 ± 0.0002 Å
• α: 90°
• β: 102.991 ± 0.001°
• γ: 90°
• Cell volume: 4861.77 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No