Information card for entry 2020293

Structure parameters

• Chemical name: (Tris[4-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)-3-azabut-3-enyl]amine-κ<i>N</i>}iron(II) bis(tetrafluoridoborate) methanol monosolvate
• Formula: C19 H28 B2 F8 Fe N10 O
• Calculated formula: C19 H28 B2 F8 Fe N10 O
• Title of publication: A novel crystal structure of {tris[4-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)-3-azabut-3-enyl]amine-κ<i>N</i>}iron(II) bis(tetrafluoridoborate) methanol monosolvate featuring a low-spin configuration
• Authors of publication: Struch, Niklas; Schnakenburg, Gregor; Lützen, Arne
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• a: 11.8634 ± 0.0007 Å
• b: 12.6803 ± 0.0006 Å
• c: 17.1975 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2587 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No