Information card for entry 7032266

Structure parameters

• Formula: C18 H9 Cl3 Fe I2
• Calculated formula: C18 H9 Cl3 Fe I2
• SMILES: c1(c(c(c(c(c1C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)Cl)I)Cl)I)Cl
• Title of publication: 1,3,5-Triferrocenyl-2,4,6-tris(ethynylferrocenyl)-benzene - a new member of the family of multiferrocenyl-functionalized cyclic systems.
• Authors of publication: Pfaff, Ulrike; Filipczyk, Grzegorz; Hildebrandt, Alexander; Korb, Marcus; Lang, Heinrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16310 - 16321
• a: 7.4387 ± 0.0005 Å
• b: 10.1811 ± 0.0008 Å
• c: 13.723 ± 0.0008 Å
• α: 69.747 ± 0.006°
• β: 74.437 ± 0.006°
• γ: 72.227 ± 0.007°
• Cell volume: 912.99 ± 0.12 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No