Information card for entry 2205714

Structure parameters

• Chemical name: Disodium 4-hydroxybutane-1,1-diylbis(diazeniumdiolate) sesquihydrate
• Formula: C4 H11 N4 Na2 O6.5
• Calculated formula: C4 H8 N4 Na2.005 O6.495
• SMILES: C(CCCO)(N(N=O)[O-])N([O-])N=O.[Na+].O.[Na+].O
• Title of publication: Disodium 4-hydroxybutane-1,1-diylbis(diazeniumdiolate) sesquihydrate
• Authors of publication: Arulsamy, Navamoney; Bohle, D. Scott
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m961 - m963
• a: 15.2039 ± 0.0013 Å
• b: 7.0727 ± 0.0006 Å
• c: 19.4242 ± 0.0019 Å
• α: 90°
• β: 104.018 ± 0.012°
• γ: 90°
• Cell volume: 2026.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes