Information card for entry 4115307

Structure parameters

• Formula: C40 H28 Fe
• Calculated formula: C40 H28 Fe
• SMILES: [Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]49C#CC#Cc1ccc(cc1C#CC#Cc1cc(ccc1C#CC#C%10)C(C)C)C(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Explosive Decomposition of Organometallic Dehydro[18]annulenes: An Access to Carbon Nanostructures
• Authors of publication: Matthew Laskoski; Winfried Steffen; Jason G. M. Morton; Mark D. Smith; Uwe H. F. Bunz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13814 - 13818
• a: 9.0856 ± 0.0006 Å
• b: 11.8076 ± 0.0008 Å
• c: 16.3129 ± 0.0011 Å
• α: 96.19 ± 0.001°
• β: 95.868 ± 0.001°
• γ: 104.724 ± 0.001°
• Cell volume: 1667.33 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No