Information card for entry 7061964

Structure parameters

• Formula: C6 H13.8 N2 O6.9
• Calculated formula: C6 H13.802 N2 O6.901
• 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: 9.5418 ± 0.0001 Å
• b: 9.7604 ± 0.0001 Å
• c: 10.1531 ± 0.0001 Å
• α: 90°
• β: 97.018 ± 0.001°
• γ: 90°
• Cell volume: 938.492 ± 0.017 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No