Information card for entry 7107860

Structure parameters

• Formula: C50 H26 Fe
• Calculated formula: C50 H26 Fe
• SMILES: [Fe]12345678([cH]9[c]4([cH]3[cH]2[cH]19)c1c2ccc3ccc4ccc9ccc(c1)c1c2c3c4c91)[cH]1[c]8([cH]7[cH]6[cH]51)c1cc2ccc3ccc4ccc5ccc1c1c2c3c4c51
• 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: 37.109 ± 0.001 Å
• b: 23.257 ± 0.001 Å
• c: 7.43 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6412.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No