Information card for entry 2019469

Structure parameters

• Chemical name: Bis(1<i>H</i>-pyrazol-2-ium) pentacyanido(1<i>H</i>-pyrazole-κ<i>N</i>^2^)ferrate(III)
• Formula: C14 H14 Fe N11
• Calculated formula: C14 H14 Fe N11
• SMILES: C(#N)[Fe](C#N)(C#N)(C#N)(C#N)[n]1ccc[nH]1.c1cc[nH][nH+]1.c1cc[nH][nH+]1
• Title of publication: An iron(III) complex salt containing pyrazole as both ligand and counter-ion: bis(1<i>H</i>-pyrazol-2-ium) pentacyanido(1<i>H</i>-pyrazole-κ<i>N</i>^2^)ferrate(III)
• Authors of publication: Wang, Yu-Feng; Yu, Chun-Hua; Zhu, Run-Qiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 437 - 439
• a: 7.0219 ± 0.0014 Å
• b: 14.955 ± 0.003 Å
• c: 8.9722 ± 0.0018 Å
• α: 90°
• β: 91.19 ± 0.03°
• γ: 90°
• Cell volume: 942 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes