Information card for entry 2243001

Structure parameters

• Chemical name: Tris(2,2'-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate
• Formula: C48 H38 N14 Ni O4
• Calculated formula: C48 H38 N14 Ni O4
• SMILES: [Ni]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]3cccc1)[n]1ccccc1c1[n]2cccc1.O(C(=C(C#N)C#N)[C-](C#N)C#N)CC.O.O(C(=C(C#N)C#N)[C-](C#N)C#N)CC.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of tris(2,2'-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate
• Authors of publication: Chi-Duran, Ignacio; Setifi, Zouaoui; Setifi, Fatima; Jelsch, Christian; Morgenstern, Bernd; Vega, Andres; Herrera, Felipe; Pratap Singh, Dinesh; Hegetschweiler, Kaspar; Boyaala, Rabab
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 867 - 871
• a: 20.345 ± 0.003 Å
• b: 12.439 ± 0.003 Å
• c: 19.575 ± 0.004 Å
• α: 90°
• β: 112.8 ± 0.009°
• γ: 90°
• Cell volume: 4566.8 ± 1.6 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 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: 0.1506
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes