Information card for entry 7024984

Structure parameters

• Formula: C56 H86 Fe N12 O6 S2
• Calculated formula: C56 H86 Fe N12 O6 S2
• SMILES: [Fe]12(OS(=O)(=O)CCCCCCCCCCCCCCCC)(OS(=O)(=O)CCCCCCCCCCCCCCCC)([n]3ccccc3c3[n]1nc(n3N)c1ncccc1)[n]1ccccc1c1[n]2nc(n1N)c1ncccc1
• Title of publication: Towards Langmuir-Blodgett films of magnetically interesting materials: solution equilibria in amphiphilic iron(II) complexes of a triazole-containing ligand.
• Authors of publication: White, Nicholas G.; Feltham, Humphrey L. C.; Gandolfi, Claudio; Albrecht, Martin; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 15
• Pages of publication: 3751 - 3758
• a: 10.0978 ± 0.0006 Å
• b: 14.2697 ± 0.001 Å
• c: 22.0872 ± 0.0015 Å
• α: 102.047 ± 0.003°
• β: 97.982 ± 0.003°
• γ: 104.035 ± 0.003°
• Cell volume: 2958.8 ± 0.3 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No