Information card for entry 2235591

Structure parameters

• Chemical name: Bis{4-[(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)selanyl]-3,5-dimethyl- 1<i>H</i>-pyrazol-2-ium} chloride monohydrate
• Formula: C20 H31 Cl N8 O Se2
• Calculated formula: C20 H31 Cl N8 O Se2
• SMILES: Cc1n[nH]c(c1[Se]c1c(C)[nH+][nH]c1C)C.Cc1n[nH]c(c1[Se]c1c(C)[nH+][nH]c1C)C.[Cl-].[OH-]
• Title of publication: Bis{4-[(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)selanyl]-3,5-dimethyl-1<i>H</i>-pyrazol-2-ium} chloride monohydrate
• Authors of publication: Seredyuk, Maksym; Pavlenko, Vadim A.; Znovjyak, Kateryna O.; Gumienna-Kontecka, Elzbieta; Penkova, Larysa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2068
• a: 22.805 ± 0.002 Å
• b: 8.8154 ± 0.0008 Å
• c: 16.7462 ± 0.0015 Å
• α: 90°
• β: 131.448 ± 0.007°
• γ: 90°
• Cell volume: 2523.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes