Information card for entry 2242716

Structure parameters

• Chemical name: Tris(5,5'-dimethyl-2,2'-bipyridine)iron(II) 1,1,3,3-tetracyano-2-(ethylsufanyl)propenide tetrafluoridoborate
• Formula: C45 H41 B F4 Fe N10 S
• Calculated formula: C45 H41 B F4 Fe N10 S
• SMILES: [Fe]123([n]4c(ccc(c4)C)c4[n]1cc(cc4)C)([n]1c(ccc(c1)C)c1[n]2cc(cc1)C)[n]1c(ccc(c1)C)c1[n]3cc(cc1)C.[C-](C(=C(C#N)C#N)SCC)(C#N)C#N.[B](F)(F)(F)[F-]
• Title of publication: Six tris(bipyridyl)iron(II) complexes with 2-substituted 1,1,3,3-tetracyanopropenide, perchlorate and tetrafluoridoborate anions; order <i>versus</i> disorder, hydrogen bonding and C—N···π interactions
• Authors of publication: Addala, Abderezak; Setifi, Zouaoui; Morimoto, Yukio; Artetxe, Beñat; Matsumoto, Takashi; Gutiérrez-Zorrilla, Juan M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1717 - 1726
• a: 11.6027 ± 0.0005 Å
• b: 25.0774 ± 0.001 Å
• c: 14.7438 ± 0.0006 Å
• α: 90°
• β: 104.211 ± 0.002°
• γ: 90°
• Cell volume: 4158.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes