Information card for entry 2214962

Structure parameters

• Chemical name: Dibromidobis(2-methyl-5-phenyl-s-triazolo[3,4-b][1,3,4]thiadiazole- κN)nickel(II)
• Formula: C20 H16 Br2 N8 Ni S2
• Calculated formula: C20 H16 Br2 N8 Ni S2
• SMILES: c1ccccc1c1n[n](c2n1nc(s2)C)[Ni](Br)([n]1c2n(c(c3ccccc3)n1)nc(s2)C)Br
• Title of publication: Dibromidobis(2-methyl-5-phenyl-<i>s</i>-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole-κ<i>N</i>)nickel(II)
• Authors of publication: Liang-Gui Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2345 - m2345
• a: 6.8286 ± 0.001 Å
• b: 8.5231 ± 0.0013 Å
• c: 11.3654 ± 0.0016 Å
• α: 98.442 ± 0.002°
• β: 105.614 ± 0.003°
• γ: 108.859 ± 0.002°
• Cell volume: 582.69 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes