Information card for entry 7242182

Structure parameters

• Formula: C9 H28 N10 O9 S2
• Calculated formula: C9 H28 N10 O9 S2
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].NC(=[NH2+])N.[NH2+]=C(N)N.NC(=[NH2+])N.[nH+]1ccccc1.CO
• 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: 7.4737 ± 0.0006 Å
• b: 11.8491 ± 0.0011 Å
• c: 13.0179 ± 0.0013 Å
• α: 90°
• β: 93.723 ± 0.003°
• γ: 90°
• Cell volume: 1150.39 ± 0.18 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: 0.034
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No