Information card for entry 4024212

Structure parameters

• Common name: 9,10-dibutyltriptycene
• Chemical name: 9,10-dibutyl-9,10(1,2-dibenzo)anthracene
• Formula: C28 H30
• Calculated formula: C28 H30
• SMILES: C12(c3ccccc3C(c3c2cccc3)(c2c1cccc2)CCCC)CCCC
• Title of publication: A Triphenylene-Based Triptycene with Large Free Volume Synthesized by Zirconium-Mediated Biphenylation
• Authors of publication: Cameron L. Hilton; Christopher R. Jamison; Hannah K. Zane; Benjamin T. King
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 405 - 407
• a: 20.3011 ± 0.0005 Å
• b: 8.4982 ± 0.0002 Å
• c: 13.5289 ± 0.0003 Å
• α: 90°
• β: 122.365 ± 0.001°
• γ: 90°
• Cell volume: 1971.46 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No