Information card for entry 2239067

Structure parameters

• Chemical name: Bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide methanol hemisolvate
• Formula: C18.5 H18 N6 O0.5 Se
• Calculated formula: C18.5 H18 N6 O0.5 Se
• SMILES: [Se](c1c([nH]nc1C)c1ncccc1)c1c([nH]nc1C)c1ncccc1.OC
• Title of publication: Bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide methanol hemisolvate
• Authors of publication: Seredyuk, Maksym; Sharkina, Natalia O.; Gumienna-Kontecka, Elzbieta; Kapshuk, Anatoly A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o127 - o128
• a: 24.386 ± 0.005 Å
• b: 10.784 ± 0.002 Å
• c: 15.139 ± 0.003 Å
• α: 90°
• β: 118.59 ± 0.03°
• γ: 90°
• Cell volume: 3495.8 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes