Information card for entry 4334821

Structure parameters

• Formula: C26 H26 F12 Fe P2 Pd S2 Se2
• Calculated formula: C26 H26 F12 Fe P2 Pd S2 Se2
• SMILES: [Pd]123[Se]4CCC[S]2c2cccc5cccc([S]3CCC[Se]1[c]13[Fe]6789%10%11%12([c]%134[cH]6[cH]7[cH]8[cH]9%13)[cH]1[cH]%10[cH]%11[cH]3%12)c25.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 10.529 ± 0.004 Å
• b: 11.795 ± 0.004 Å
• c: 13.352 ± 0.005 Å
• α: 75.373 ± 0.004°
• β: 78.897 ± 0.004°
• γ: 83.309 ± 0.004°
• Cell volume: 1570.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No