Information card for entry 4316526

Structure parameters

• Formula: C44 H87 Fe N10 O3 S3
• Calculated formula: C44 H87 Fe N10 O3 S3
• SMILES: [Fe]123([S]=C(N(C(C)C)C(C)C)N=C(O1)N(C(C)C)C(C)C)([S]=C(N(C(C)C)C(C)C)N=C(O2)N(C(C)C)C(C)C)[S]=C(N(C(C)C)C(C)C)N=C(O3)N(C(C)C)C(C)C.N#CC
• Title of publication: Iron Thiobiurets: Single-Source Precursors for Iron Sulfide Thin Films
• Authors of publication: Karthik Ramasamy; Mohammad A. Malik; Madeline Helliwell; Floriana Tuna; Paul O'Brien
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8495 - 8503
• a: 14.341 ± 0.003 Å
• b: 15.224 ± 0.003 Å
• c: 25.725 ± 0.005 Å
• α: 90°
• β: 97.144 ± 0.004°
• γ: 90°
• Cell volume: 5572.9 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.709
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No