Information card for entry 7242178

Structure parameters

• Formula: C22 H38 N8 O10 S2
• Calculated formula: C22 H38 N8 O10 S2
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O(c1ccc2[nH+]ccc(c2c1)[C@H](O)[C@@H]1[NH+]2C[C@@H]([C@H](C1)CC2)C=C)C.NC(=[NH2+])N.NC(=[NH2+])N
• Title of publication: Guanidinium sulfates as directors of noncentrosymmetric structures
• Authors of publication: Brummel, Beau R.; Lee, Kinsey G.; Kolis, Joseph W.; Whitehead, Daniel C.; McMillen, Colin D.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1643 - 1656
• a: 7.1728 ± 0.0004 Å
• b: 11.1002 ± 0.0007 Å
• c: 19.361 ± 0.0012 Å
• α: 90°
• β: 100.265 ± 0.002°
• γ: 90°
• Cell volume: 1516.84 ± 0.16 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.039
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No