Information card for entry 7037658

Structure parameters

• Formula: C22 H18.3 Br1.7 N2 O8 Zn2
• Calculated formula: C22 H12 Br1.7 N2 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: 9.623 ± 0.0003 Å
• b: 12.858 ± 0.0006 Å
• c: 17.48 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2162.84 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 65
• Hermann-Mauguin space group symbol: A m m m
• Hall space group symbol: -A 2 2
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No