Information card for entry 2313035

Structure parameters

• Chemical name: Poly[[[μ-3,3'-dinitro-4,4'-bipyrazole-1,1'-diido]dicaesium] monohydrate]
• Formula: C6 H4 Cs2 N6 O5
• Calculated formula: C6 H4 Cs2 N6 O5
• Title of publication: Dibasic 3,3'-di-nitro-4,4'-bipyrazole-1,1'-diides of K, Rb and Cs reveal metal-selective ring-π over ring-N coordination.
• Authors of publication: Domasevitch, Kostiantyn V.; Ponomarova, Vira V.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 6
• Pages of publication: 683 - 691
• a: 9.7388 ± 0.0007 Å
• b: 6.9551 ± 0.0003 Å
• c: 10.295 ± 0.0007 Å
• α: 90°
• β: 118.152 ± 0.008°
• γ: 90°
• Cell volume: 614.83 ± 0.08 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No