Information card for entry 2231141

Structure parameters

• Chemical name: bis[hydrotris(pyrazol-1-yl)borato]iron(II)
• Formula: C18 H20 B2 Fe N12
• Calculated formula: C18 H20 B2 Fe N12
• SMILES: [BH]12n3ccc[n]3[Fe]34([n]5cccn5[BH](n5ccc[n]35)n3ccc[n]43)([n]3cccn13)[n]1cccn21
• Title of publication: A tetragonal polymorph of bis[hydrotris(pyrazol-1-yl)borato]iron(II)
• Authors of publication: Ni, Zhong-Hai; Li, Guo-Ling; Ma, Rui; Nie, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1033
• a: 17.017 ± 0.003 Å
• b: 17.017 ± 0.003 Å
• c: 7.4099 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2145.7 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m :2
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes