Information card for entry 4115305

Structure parameters

• Formula: C42 H33 Cl2 Co
• Calculated formula: C42 H33 Cl2 Co
• SMILES: [Co]1234567([C]89=[CH]1[CH]2=[C]38C#CC#Cc1ccc(cc1C#CC#Cc1cc(ccc1C#CC#C9)C(C)(C)C)C(C)(C)C)[cH]1[cH]4[cH]5[cH]6[cH]71.C(Cl)Cl
• 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: 9.4538 ± 0.0007 Å
• b: 22.1839 ± 0.0016 Å
• c: 16.7388 ± 0.0012 Å
• α: 90°
• β: 93.265 ± 0.002°
• γ: 90°
• Cell volume: 3504.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No