Information card for entry 7242180

Structure parameters

• Formula: C21 H87 N34 O26.5 S6
• Calculated formula: C21 H87 N34 O26.5 S6
• 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: 26.0251 ± 0.0008 Å
• b: 22.0693 ± 0.0006 Å
• c: 12.5545 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7210.7 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No