Information card for entry 4316527

Structure parameters

• Formula: C42 H86 Fe2 N12 O6 S4
• Calculated formula: C42 H86 Fe2 N12 O6 S4
• SMILES: C1(=NC(N(CC)CC)=[S][Fe]23(O1)(OC(=NC(N(CC)CC)=[S]3)N(CC)CC)[O](C)[Fe]13(OC(=NC(N(CC)CC)=[S]1)N(CC)CC)(OC(N(CC)CC)=NC(N(CC)CC)=[S]3)[O]2C)N(CC)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: 10.4666 ± 0.0018 Å
• b: 25.355 ± 0.004 Å
• c: 10.3281 ± 0.0017 Å
• α: 90°
• β: 95.442 ± 0.003°
• γ: 90°
• Cell volume: 2728.5 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No