Information card for entry 2209295

Structure parameters

• Chemical name: piperazine-2,3,5,6-tetrayl tetrahydroperoxide pyrazine disolvate dihydrate
• Formula: C12 H22 N6 O10
• Calculated formula: C12 H22 N6 O10
• SMILES: n1ccncc1.n1ccncc1.OO[C@@H]1N[C@H](OO)[C@H](N[C@H]1OO)OO.O.O
• Title of publication: The first molecular structure containing four hydroperoxo groups: piperazine-2,3,5,6-tetrayl tetrahydroperoxide pyrazine disolvate dihydrate
• Authors of publication: Churakov, Andrei V.; Kuz'mina, Lyudmila G.; Prikhodchenko, Petr V.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2265 - o2267
• a: 6.1538 ± 0.0006 Å
• b: 7.3047 ± 0.0008 Å
• c: 10.3364 ± 0.0012 Å
• α: 97.729 ± 0.003°
• β: 95.974 ± 0.004°
• γ: 91.417 ± 0.003°
• Cell volume: 457.56 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes