Information card for entry 7114655

Structure parameters

• Chemical name: Tris[pyrazol-3-ylpyrazine]iron(II) ditetrafluoroborate trihydrate
• Formula: C21 H24 B2 F8 Fe N12 O3
• Calculated formula: C21 H18 B1.78 F7.12 Fe N12
• Title of publication: Complex thermal expansion properties in a molecular honeycomb lattice
• Authors of publication: Jonathan J. Loughrey; Tim P. Comyn; David C. Apperley; Marc A. Little; Malcolm A. Halcrow
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7601
• a: 12.6653 ± 0.0009 Å
• b: 12.6653 ± 0.0009 Å
• c: 11.0258 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1531.7 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No