Information card for entry 7039984

Structure parameters

• Formula: C38 H38 B2 F8 Fe N14
• Calculated formula: C38 H38 B2 F8 Fe N14
• SMILES: [B](F)(F)(F)[F-].c1cc2C3n4ccc[n]4[Fe]45([n]2n1Cc1ccccc1)([n]1cccn31)[n]1c(ccn1Cc1ccccc1)C(n1ccc[n]41)n1ccc[n]51.N#CC.[B](F)(F)(F)[F-].N#CC
• 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: 9.3961 ± 0.0002 Å
• b: 26.1242 ± 0.0004 Å
• c: 9.216 ± 0.0002 Å
• α: 90°
• β: 111.468 ± 0.003°
• γ: 90°
• Cell volume: 2105.26 ± 0.08 ų
• Cell temperature: 100 ± 0.14 K
• Ambient diffraction temperature: 100 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No