Information card for entry 4506110

Structure parameters

• Formula: C48 H44 Ba Fe2 N4 O29
• Calculated formula: C48 H40 Ba Fe2 N4 O29
• 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: 10.1158 ± 0.0012 Å
• b: 20.723 ± 0.003 Å
• c: 25.027 ± 0.003 Å
• α: 90°
• β: 92.667 ± 0.002°
• γ: 90°
• Cell volume: 5240.7 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No