Information card for entry 4104089

Structure parameters

• Formula: C32 H30
• Calculated formula: C32 H30
• SMILES: C(#CC#CC#CC#CC#CC#CC12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
• Title of publication: Evidence for Solution-State Nonlinearity of sp-Carbon Chains Based on IR and Raman Spectroscopy: Violation of Mutual Exclusion
• Authors of publication: Andrea Lucotti; Matteo Tommasini; Daniele Fazzi; Mirella Del Zoppo; Wesley A. Chalifoux; Michael J. Ferguson; Giuseppe Zerbi; Rik R. Tykwinski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4239 - 4244
• a: 9.819 ± 0.002 Å
• b: 10.829 ± 0.002 Å
• c: 11.772 ± 0.003 Å
• α: 90.172 ± 0.004°
• β: 105.664 ± 0.003°
• γ: 102.286 ± 0.003°
• Cell volume: 1175.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No