Information card for entry 2242713

Structure parameters

• Chemical name: Tris(2,2'-bipyridine)iron(II) 1,1,3,3-tetracyano-2-(propylsulfanyl)propenide perchlorate
• Formula: C40 H31 Cl Fe N10 O4 S
• Calculated formula: C40 H31 Cl Fe N10 O4 S
• 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: 11.6644 ± 0.0003 Å
• b: 23.1692 ± 0.0004 Å
• c: 13.9599 ± 0.0003 Å
• α: 90°
• β: 97.202 ± 0.002°
• γ: 90°
• Cell volume: 3742.96 ± 0.14 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: 0.0909
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes