Information card for entry 2240504

Structure parameters

• Chemical name: <i>fac</i>-Triaquatris(thiocyanato-κ<i>N</i>)iron(III)–2,3-dimethylpyrazine (1/3)
• Formula: C21 H30 Fe N9 O3 S3
• Calculated formula: C21 H30 Fe N9 O3 S3
• SMILES: Cc1nccnc1C.[OH2][Fe](N=C=S)(N=C=S)(N=C=S)([OH2])[OH2].c1cnc(c(C)n1)C.c1cnc(c(C)n1)C
• Title of publication: Crystal structure of the co-crystal <i>fac</i>-triaquatris(thiocyanato-κ<i>N</i>)iron(III)–2,3-dimethylpyrazine (1/3)
• Authors of publication: Kucheriv, Olesia I.; Shylin, Sergii I.; Ilina, Tetiana A.; Dechert, Sebastian; Gural'skiy, Il'ya A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 374 - 376
• a: 16.9383 ± 0.0012 Å
• b: 16.9383 ± 0.0012 Å
• c: 17.6259 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4379.5 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No