Information card for entry 7241971

Structure parameters

• Formula: C26 H37 N9 O6 S2
• Calculated formula: C26 H19 N9 O6 S2
• SMILES: S(=O)(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1.NC(=[NH2+])N.NC(=[NH2+])N.Nc1ccccc1.Nc1ccccc1.Nc1ccccc1
• 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: 7.5488 ± 0.0002 Å
• b: 18.0321 ± 0.0006 Å
• c: 11.5759 ± 0.0004 Å
• α: 90°
• β: 91.052 ± 0.006°
• γ: 90°
• Cell volume: 1575.45 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No