Information card for entry 7207576

Structure parameters

• Formula: C17 H21 Ba O11 S
• Calculated formula: C17 H21 Ba O11 S
• Title of publication: Guest-induced expanding and shrinking porous modulation based on interdigitated metal‒organic frameworks constructed by 4,4′-sulfonyldibenzoate and barium ions
• Authors of publication: Xiao, Dongrong; Chen, Haiyan; Sun, Dianzhen; He, Jianghong; Yan, Shiwei; Yang, Juan; Wang, Xin; Yuan, Ruo; Wang, Enbo
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2849
• a: 6.3038 ± 0.0003 Å
• b: 12.8616 ± 0.0007 Å
• c: 13.8616 ± 0.0008 Å
• α: 77.467 ± 0.002°
• β: 86.23 ± 0.002°
• γ: 84.291 ± 0.002°
• Cell volume: 1090.51 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No