Information card for entry 2014786

Structure parameters

• Common name: 4,4'-Bipyrazolium perchlorate monohydrate
• Chemical name: 4-(1H-pyrazol-4-yl)pyrazolium perchlorate monohydrate
• Formula: C6 H9 Cl N4 O5
• Calculated formula: C6 H9 Cl N4 O5
• SMILES: Cl(=O)(=O)(=O)[O-].O.[nH+]1[nH]cc(c1)c1c[nH]nc1
• Title of publication: Polar hydrogen-bonded organic chains in 4,4'-bipyrazolium bromide and perchlorate monohydrates
• Authors of publication: Domasevitch, Konstantin V.; Boldog, Ishtvan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o373 - o376
• a: 7.7691 ± 0.0007 Å
• b: 7.9578 ± 0.0011 Å
• c: 9.826 ± 0.002 Å
• α: 69.941 ± 0.018°
• β: 70.38 ± 0.01°
• γ: 65.393 ± 0.008°
• Cell volume: 505.4 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0589
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes