Information card for entry 7037661

Structure parameters

• Formula: C22 H21.8 N3.8 O8 Zn2
• Calculated formula: C22 H14 N3.8 O8 Zn2
• Title of publication: Compositional control of pore geometry in multivariate metal-organic frameworks: an experimental and computational study.
• Authors of publication: Cadman, Laura K.; Bristow, Jessica K.; Stubbs, Naomi E.; Tiana, Davide; Mahon, Mary F.; Walsh, Aron; Burrows, Andrew D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4316 - 4326
• a: 15.3434 ± 0.0004 Å
• b: 14.7669 ± 0.0003 Å
• c: 19.2363 ± 0.0004 Å
• α: 90°
• β: 94.7265 ± 0.0019°
• γ: 90°
• Cell volume: 4343.63 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No