Information card for entry 2213383

Structure parameters

• Chemical name: Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ^2^N^1^,N^2^,N^6^)iron(II) tetrakis(thiocyanato-κN)iron(II) methanol solvate
• Formula: C53 H36 Fe2 N16 O S4
• Calculated formula: C53 H36 Fe2 N16 O S4
• SMILES: [Fe]1234([n]5c(c(nc(c5c5[n]2cccc5)c2ncccc2)c2ncccc2)c2[n]1cccc2)[n]1c(c(nc(c1c1[n]4cccc1)c1ncccc1)c1ncccc1)c1[n]3cccc1.[Fe](N=C=S)(N=C=S)(N=C=S)N=C=S.OC
• Title of publication: Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ^2^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^)iron(II) tetrakis(thiocyanato-κ<i>N</i>)ferrate(II) methanol solvate
• Authors of publication: Motokawa, Natsuko; Maeda, Yonezo; Hayami, Shinya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1521 - m1521
• a: 13.9846 ± 0.0002 Å
• b: 17.3102 ± 0.0002 Å
• c: 21.9143 ± 0.0001 Å
• α: 90°
• β: 107.025 ± 0.0012°
• γ: 90°
• Cell volume: 5072.45 ± 0.1 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes