Information card for entry 7107859

Structure parameters

• Formula: C30 H18 Fe
• Calculated formula: C30 H18 Fe
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81c1c2ccc3ccc4ccc5ccc(c1)c1c2c3c4c51
• Title of publication: Corannulenylferrocenes: towards a 1D, non-covalent metal-organic nanowire
• Authors of publication: Berit Topolinski; Bernd M. Schmidt; Michael Kathan; Sergej I. Troyanov; Dieter Lentz
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6298
• a: 22.011 ± 0.005 Å
• b: 43.742 ± 0.009 Å
• c: 8.1622 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7859 ± 3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No