Information card for entry 2236832

Structure parameters

• Chemical name: Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide)
• Formula: C50 H36 Fe N12
• Calculated formula: C50 H36 Fe N12
• SMILES: [Fe]123([n]4c5c(ccc4)c(C)c(c4c5[n]1ccc4)C)([n]1c4c(ccc1)c(C)c(c1c4[n]2ccc1)C)[n]1c2c(ccc1)c(C)c(c1c2[n]3ccc1)C.C(C#N)(C#N)=C=[N-].C(C#N)(C#N)=C=[N-]
• Title of publication: Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide)
• Authors of publication: Váhovská, Lucia; Potočňák, Ivan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1524 - m1525
• a: 9.3676 ± 0.0003 Å
• b: 12.7079 ± 0.0009 Å
• c: 18.1998 ± 0.0009 Å
• α: 75.458 ± 0.005°
• β: 89.623 ± 0.003°
• γ: 82.323 ± 0.004°
• Cell volume: 2077.5 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes