Information card for entry 2228404

Structure parameters

• Chemical name: Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1- one]bis(thiocyanato-κ<i>N</i>)manganese(II)
• Formula: C46 H44 Mn N14 O4 S2
• Calculated formula: C46 H44 Mn N14 O4 S2
• SMILES: [Mn]([n]1cn(CCC(=O)c2ccccc2)nc1)([n]1cn(CCC(=O)c2ccccc2)nc1)([n]1cn(nc1)CCC(=O)c1ccccc1)([n]1cn(nc1)CCC(=O)c1ccccc1)(N=C=S)N=C=S
• Title of publication: Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1-one]bis(thiocyanato-κ<i>N</i>)manganese(II)
• Authors of publication: Cai, Hua; Guo, Ying; Li, Jian-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1605
• a: 7.9326 ± 0.0017 Å
• b: 11.845 ± 0.003 Å
• c: 13.74 ± 0.003 Å
• α: 69.24 ± 0.003°
• β: 75.417 ± 0.003°
• γ: 81.686 ± 0.003°
• Cell volume: 1166.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes