Information card for entry 4506109

Structure parameters

• Formula: C46.6 H44 Ba Fe2 N4 O31.4
• Calculated formula: C46.6 H36 Ba Fe2 N4 O31.4
• Title of publication: Guest‒Host Frameworks of the Anionic Metal Complex [Fe(ox)3]3-and Cationic Bipyridinium-Based Linkers Bonded by Charge-Assisted Hydrogen Bonds
• Authors of publication: Prakash, M. Jaya; Oliver, Allen G.; Sevov, Slavi C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2684
• a: 10.1267 ± 0.0003 Å
• b: 41.4321 ± 0.0012 Å
• c: 24.9603 ± 0.0007 Å
• α: 90°
• β: 92.417 ± 0.001°
• γ: 90°
• Cell volume: 10463.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No