Information card for entry 2019213

Structure parameters

• Chemical name: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate
• Formula: C54 H36 Fe N14 O5
• Calculated formula: C54 H36 Fe N14 O5
• Title of publication: Multiple anion···π interactions in tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate
• Authors of publication: Setifi, Zouaoui; Domasevitch, Konstantin V.; Setifi, Fatima; Mach, Pavel; Ng, Seik Weng; Petříček, Vaclav; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1351 - 1356
• a: 9.8498 ± 0.0002 Å
• b: 12.9871 ± 0.0003 Å
• c: 18.8001 ± 0.0004 Å
• α: 83.7705 ± 0.0018°
• β: 89.3525 ± 0.0018°
• γ: 85.699 ± 0.0017°
• Cell volume: 2383.97 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No