Information card for entry 4324962

Structure parameters

• Formula: C38 H48 Fe2 N4 O22 Se12
• Calculated formula: C38 H36 Fe2 N4 O22 Se12
• SMILES: [Se]1C([Se]C=C1)=C1[Se]C=C[Se]1.[Se]1C([Se]C=C1)=C1[Se]C=C[Se]1.[Se]1C([Se]C=C1)=C1[Se]C=C[Se]1.[Fe]12345OC(=O)C[C@H]([NH]4CC[NH]3[C@H](C(=O)O1)CC(=O)O5)C(=O)O2.[Fe]12345OC(=O)[C@@H]([NH]1CC[NH]5[C@@H](CC(=O)O2)C(=O)O3)CC(=O)O4.O.O.O.O.O.O
• Title of publication: Chiral Semiconductor Phases: The Optically Pure D3[MIII(S,S-EDDS)]2 (D = TTF, TSF) Family
• Authors of publication: Nikola Paul Chmel; Guy J. Clarkson; Alessandro Troisi; Scott S. Turner; Peter Scott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4039 - 4046
• a: 10.9413 ± 0.0005 Å
• b: 10.4374 ± 0.0004 Å
• c: 25.0015 ± 0.0011 Å
• α: 90°
• β: 94.188 ± 0.002°
• γ: 90°
• Cell volume: 2847.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No