Information card for entry 7061962

Structure parameters

• Formula: C4 H12 N2 O6 S
• Calculated formula: C4 H12 N2 O6 S
• Title of publication: Piperazine-1,4-diol (PipzDiol): synthesis, stereodynamics and assembly of supramolecular hydrogen-bonded 2D networks
• Authors of publication: Lesnikov, Vladislav K.; Nelyubina, Yulia V.; Sukhorukov, Alexey Yu.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 42
• Pages of publication: 20386 - 20394
• a: 5.7797 ± 0.0004 Å
• b: 6.3309 ± 0.0005 Å
• c: 12.8187 ± 0.001 Å
• α: 76.647 ± 0.002°
• β: 78.32 ± 0.002°
• γ: 74.621 ± 0.002°
• Cell volume: 435.01 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No