Information card for entry 1505773

Structure parameters

• Formula: C20 H16 Fe
• Calculated formula: C20 H14 Fe
• SMILES: C#Cc1cccc(c1)/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]7[cH]8[cH]62
• Title of publication: Construction of Hyperbranched Polyphenylenes Containing Ferrocenyl Units by Alkyne Polycyclotrimerization
• Authors of publication: Li, Zhen; Lam, Jacky W. Y.; Dong, Yongqiang; Dong, Yuping; Sung, Herman H. Y.; Williams, Ian D.; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 19
• Pages of publication: 6458
• a: 5.7878 ± 0.0006 Å
• b: 10.102 ± 0.001 Å
• c: 24.868 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1454 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No