Information card for entry 7119083

Structure parameters

• Common name: hg01_48_LT
• Formula: C18 H14 Fe
• Calculated formula: C18 H14 Fe
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]23[c]1([cH]6[cH]7[cH]82)ccc1c3cccc1
• Title of publication: Mild access to planar-chiral ortho-condensed aromatic ferrocenes via gold(I)-catalyzed cycloisomerization of ortho-alkynylaryl ferrocenes
• Authors of publication: Antonio Urbano; Gloria Hernandez-Torres; Ana M. del Hoyo; Alicia Martinez-Carrion; M. Carmen Carreno
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6419
• a: 13.4447 ± 0.0004 Å
• b: 19.4178 ± 0.0011 Å
• c: 9.8391 ± 0.0006 Å
• α: 90°
• β: 91.496 ± 0.001°
• γ: 90°
• Cell volume: 2567.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No