Information card for entry 4336204

Structure parameters

• Formula: C52 H72 B4 F16 Fe2 N20 O4
• Calculated formula: C52 H72 B4 F16 Fe2 N20 O4
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1c2C[NH]3[Fe]456([n]2ccc1)[n]1c(C3)n(n2cccc2)c2[n]1[Fe]137([n]8ccccc8C[NH]1Cc1[n]3[n]4c(n1n1cccc1)C[NH]5Cc1[n]6cccc1)[NH](C2)Cc1[n]7cccc1.C(=O)N(C)C.C(=O)N(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Effect of N4-Substituent Choice on Spin Crossover in Dinuclear Iron(II) Complexes of Bis-Terdentate 1,2,4-Triazole-Based Ligands
• Authors of publication: Jonathan A. Kitchen; Juan Olguín; Rafal Kulmaczewski; Nicholas G. White; Victoria A. Milway; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11185 - 11199
• a: 16.9951 ± 0.0009 Å
• b: 10.368 ± 0.0005 Å
• c: 19.8568 ± 0.001 Å
• α: 90°
• β: 113.239 ± 0.003°
• γ: 90°
• Cell volume: 3215 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No