Information card for entry 2019523

Structure parameters

• Chemical name: Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate
• Formula: C48 H38 Fe N14 O4
• Calculated formula: C48 H38 Fe N14 O4
• SMILES: c12cccc[n]2[Fe]23([n]4c1cccc4)([n]1c(cccc1)c1cccc[n]31)[n]1c(cccc1)c1cccc[n]21.[C-](C(=C(C#N)C#N)OCC)(C#N)C#N.O.[C-](C(=C(C#N)C#N)OCC)(C#N)C#N.O
• Title of publication: Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three dimensions
• Authors of publication: Setifi, Zouaoui; Setifi, Fatima; Boughzala, Habib; Beghidja, Adel; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 465 - 469
• a: 20.273 ± 0.004 Å
• b: 12.4463 ± 0.0006 Å
• c: 19.4907 ± 0.0016 Å
• α: 90°
• β: 113.08 ± 0.009°
• γ: 90°
• Cell volume: 4524.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes