Information card for entry 7039986

Structure parameters

• Formula: C38 H38 B2 F8 Fe N14 O4 S2
• Calculated formula: C38 H38 B2 F8.002 Fe N14 O4 S2
• Title of publication: Accessing spin-crossover behaviour in iron(ii) complexes of N-confused scorpionate ligands.
• Authors of publication: Gardinier, James R.; Treleven, Alex R.; Meise, Kristin J.; Lindeman, Sergey V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 32
• Pages of publication: 12639 - 12643
• a: 23.4741 ± 0.0004 Å
• b: 17.7632 ± 0.0003 Å
• c: 10.49352 ± 0.00018 Å
• α: 90°
• β: 93.3163 ± 0.0017°
• γ: 90°
• Cell volume: 4368.21 ± 0.13 ų
• Cell temperature: 99.8 ± 0.4 K
• Ambient diffraction temperature: 99.8 ± 0.4 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No