Information card for entry 4333800

Structure parameters

• Formula: C15 H32 Fe N31 Na2 O5
• Calculated formula: C15 H32 Fe N31 Na2 O5
• SMILES: [Fe]123(n4nnnc4Nc4nnnn14)(n1nnnc1Nc1nnnn21)n1nnnc1Nc1nnnn31.O=CN(C)C.O=CN(C)C.O=CN(C)C.[Na+].[Na+].[NH4+].O.O
• Title of publication: High-Temperature Spin Crossover Behavior in a Nitrogen-Rich FeIII-Based System
• Authors of publication: Cyril Cook; Fatemah Habib; Tomoko Aharen; Rodolphe Clérac; Anguang Hu; Muralee Murugesu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1825 - 1831
• a: 10.9071 ± 0.0009 Å
• b: 12.8656 ± 0.001 Å
• c: 13.8554 ± 0.0012 Å
• α: 77.327 ± 0.004°
• β: 71.974 ± 0.004°
• γ: 78.734 ± 0.004°
• Cell volume: 1786.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1419
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.2967
• Weighted residual factors for all reflections included in the refinement: 0.3259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No