Information card for entry 4003302

Structure parameters

• Formula: C24 H25.5 Br In3 N3 O21.25
• Calculated formula: C24 H10.5 Br0.99 In3 N3 O21.27
• Title of publication: Gaining Insights on the H2‒Sorbent Interactions: Robust soc-MOF Platform as a Case Study
• Authors of publication: Cairns, Amy J.; Eckert, Juergen; Wojtas, Lukasz; Thommes, Matthias; Wallacher, Dirk; Georgiev, Peter A.; Forster, Paul M.; Belmabkhout, Youssef; Ollivier, Jacques; Eddaoudi, Mohamed
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 7353
• a: 22.453 ± 0.0004 Å
• b: 22.453 ± 0.0004 Å
• c: 22.453 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11319.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No