Information card for entry 7018816

Structure parameters

• Formula: C26 H18 B2 F8 Fe N10
• Calculated formula: C26 H18 B2 F8 Fe N10
• SMILES: [B](F)(F)(F)[F-].c1ccn2c3[n]4[Fe]56([n]12)([n]1cccn1c4cc(c3)C#C)[n]1cccn1c1cc(cc(n2ccc[n]52)[n]61)C#C.[B](F)(F)(F)[F-]
• Title of publication: The interplay of iron(ii) spin transition and polymorphism.
• Authors of publication: Salitroš, Ivan; Fuhr, Olaf; Eichhöfer, Andreas; Kruk, Robert; Pavlik, Ján; Dlháň, Lubor; Boča, Roman; Ruben, Mario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5163 - 5171
• a: 9.5513 ± 0.0014 Å
• b: 9.5513 ± 0.0014 Å
• c: 29.315 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2674.3 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No