Information card for entry 4334818

Structure parameters

• Formula: C26 H26 Fe S2 Se2
• Calculated formula: C26 H26 Fe S2 Se2
• SMILES: [Se]1[c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)[Se]CCCSc2cccc3cccc(SCCC1)c23
• Title of publication: Synthesis and Study of Three Novel Macrocyclic Selena[n]ferrocenophanes Containing a Naphthalene Unit
• Authors of publication: Wei Ji; Su Jing; Zeyu Liu; Jing Shen; Jing Ma; Dunru Zhu; Dengke Cao; Limin Zheng; Minxia Yao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5786 - 5793
• a: 19.22 ± 0.012 Å
• b: 11.524 ± 0.007 Å
• c: 21.878 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4846 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No