Information card for entry 2243061

Structure parameters

• Chemical name: Bis[butyltris(1<i>H</i>-pyrazol-1-yl)borato]iron(II)
• Formula: C26 H36 B2 Fe N12
• Calculated formula: C26 H36 B2 Fe N12
• SMILES: [B]12(n3ccc[n]3[Fe]34([n]5cccn15)([n]1cccn21)[n]1cccn1[B](n1ccc[n]31)(n1ccc[n]41)CCCC)CCCC
• Title of publication: Crystal structure and magnetic properties of bis[butyltris(1<i>H</i>-pyrazol-1-yl)borato]iron(II)
• Authors of publication: Seredyuk, Maksym; Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Slobodyanik, Mykola S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1327 - 1330
• a: 16.0762 ± 0.0004 Å
• b: 10.1827 ± 0.0002 Å
• c: 18.341 ± 0.0003 Å
• α: 90°
• β: 108.785 ± 0.002°
• γ: 90°
• Cell volume: 2842.48 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes