Information card for entry 2205457

Structure parameters

• Chemical name: trans-Bis[4-(4-methoxylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole- κN^1^]dithiocyanatocobalt(II)
• Formula: C40 H30 Co N12 O2 S2
• Calculated formula: C40 H30 Co N12 O2 S2
• SMILES: c1(c2ncccc2)n[n]2[Co]3([n]4c(cccc4)c2n1c1ccc(OC)cc1)([n]1c(cccc1)c1[n]3nc(c2ncccc2)n1c1ccc(OC)cc1)(N=C=S)N=C=S
• Title of publication: <i>trans</i>-Bis[4-(4-methoxyphenyl)-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^]dithiocyanatocobalt(II)
• Authors of publication: Zhang, Shu-Ping; Shao, Si-Chang; Liu, Zhao-Di; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m799 - m800
• a: 8.6247 ± 0.0008 Å
• b: 8.8862 ± 0.0009 Å
• c: 12.7604 ± 0.0012 Å
• α: 78.81 ± 0.002°
• β: 89.371 ± 0.002°
• γ: 81.935 ± 0.002°
• Cell volume: 949.75 ± 0.16 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: 0.0658
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes