Information card for entry 2312698

Structure parameters

• Formula: C5 H16 N2 O4 S2
• Calculated formula: C5 H16 N2 O4 S2
• Title of publication: A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S₂O₃·H₂O versus 1-methylpiperazinediium·S₂O₃·3H₂O.
• Authors of publication: Charkin, Dmitri O.; Banaru, Alexandru M.; Ivanov, Semen A.; Kireev, Vadim E.; Aksenov, Sergey M.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 706 - 714
• a: 6.6308 ± 0.0002 Å
• b: 12.4415 ± 0.0003 Å
• c: 12.6936 ± 0.0003 Å
• α: 90°
• β: 100.074 ± 0.002°
• γ: 90°
• Cell volume: 1031.04 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0237
• Weighted residual factors for all reflections included in the refinement: 0.0254
• Goodness-of-fit parameter for significantly intense reflections: 1.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes