Information card for entry 7037656

Structure parameters

• Formula: C25 H25.8 Br1.2 N3 O9 Zn2
• Calculated formula: C25 H25.8 Br1.2 N3 O9 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: 14.976 ± 0.0004 Å
• b: 14.976 ± 0.0004 Å
• c: 19.238 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4314.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2472
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No