Information card for entry 7241972

Structure parameters

• Formula: C20 H31 N9 O6 S2
• Calculated formula: C8 H16 N6 O6 S2
• Title of publication: Dynamic structural reconstruction of (guanidinium+)2(benzene-1,4-disulfonate2−) host crystal by guest adsorption
• Authors of publication: Abe, Haruka; Kobayashi, Takahiro; Hoshino, Norihisa; Takeda, Takashi; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 1149 - 1157
• a: 7.4854 ± 0.0005 Å
• b: 12.0766 ± 0.0007 Å
• c: 16.8284 ± 0.001 Å
• α: 90°
• β: 90.093 ± 0.006°
• γ: 90°
• Cell volume: 1521.25 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1338
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.3154
• Weighted residual factors for all reflections included in the refinement: 0.3472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No