Information card for entry 7224483

Structure parameters

• Formula: C52 H50 Br N4 O18 S2
• Calculated formula: C52 H50 Br N4 O18 S2
• SMILES: c1cc(ccc1C(=O)O)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)O.[Br-].O=S(=O)([O-])O.O.C(=O)(c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C(=O)O)cc1)O.O=S(=O)([O-])O.O
• Title of publication: The structural diversity and properties of nine new viologen based zwitterionic metal‒organic frameworks
• Authors of publication: Aulakh, Darpandeep; Nicoletta, Anthony P.; Varghese, Juby R.; Wriedt, Mario
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2189
• a: 12.486 ± 0.001 Å
• b: 14.7786 ± 0.001 Å
• c: 13.7673 ± 0.001 Å
• α: 90°
• β: 104.077 ± 0.003°
• γ: 90°
• Cell volume: 2464.1 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No