Information card for entry 7037662

Structure parameters

• Formula: C29.8 H36.2 Br1.4 I0.6 N4.6 O10.6 Zn2
• Calculated formula: C22 H12 Br1.4 I0.6 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: 9.627 ± 0.0003 Å
• b: 13.267 ± 0.0004 Å
• c: 17.219 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.23 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 50
• Hermann-Mauguin space group symbol: P n c b
• Hall space group symbol: -P 2b 2bc
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No