Information card for entry 1519171

Structure parameters

• Formula: C25 H20 Fe2 S5
• Calculated formula: C25 H20 Fe2 S5
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@H]1SC2SC(=S)SC=2S[C@@H]1[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7C81.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@@H]1SC2SC(=S)SC=2S[C@H]1[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7C81
• Title of publication: C25H20Fe2S5
• Authors of publication: Underhill, Allan E.; Hibbs, Dai E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1996
• Pages of publication: 790
• a: 15.6 ± 0.002 Å
• b: 10.877 ± 0.001 Å
• c: 13.193 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2238.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.0607
• Goodness-of-fit parameter for all reflections: 0.975
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No