Information card for entry 1550175

Structure parameters

• Formula: C25 H21 Ba N O10
• Calculated formula: C25 H21 Ba N O10
• Title of publication: Modulating proton diffusion and conductivity in metal-organic frameworks by incorporation of accessible free carboxylic acid groups
• Authors of publication: Rought, Peter; Marsh, Christopher; Pili, Simona; Silverwood, Ian Philip; Garcia Sakai, Victoria; Li, Ming; Brown, Martyn; Argent, Stephen; Vitorica-Yrzebal, Inigo; Whitehead, George F. S.; Warren, Mark R.; Yang, Sihai; Schroder, Martin
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.9225 ± 0.0003 Å
• b: 12.5631 ± 0.0006 Å
• c: 14.0398 ± 0.0005 Å
• α: 114.96 ± 0.004°
• β: 94.483 ± 0.003°
• γ: 104.346 ± 0.004°
• Cell volume: 1200.53 ± 0.1 ų
• Cell temperature: 150.03 ± 0.1 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No