Information card for entry 4025303

Structure parameters

• Formula: C18 H17 I
• Calculated formula: C18 H17 I
• SMILES: c1(C(C)(C)C)ccc(cc1)C#Cc1ccc(cc1)I
• Title of publication: Superaromatic Terpyridines: Hexa-peri-hexabenzocoronenes with Tridentate Functionality
• Authors of publication: Frances A. Murphy; Sylvia M. Draper
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1862 - 1870
• a: 9.8414 ± 0.0018 Å
• b: 12.934 ± 0.002 Å
• c: 13.726 ± 0.003 Å
• α: 83.15 ± 0.005°
• β: 69.107 ± 0.004°
• γ: 69.459 ± 0.003°
• Cell volume: 1528.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No