Information card for entry 4024211

Structure parameters

• Chemical name: 2,3,6,7,12,13-hexabromo-9,10-dibutyltriptycene
• Formula: C28 H24 Br6
• Calculated formula: C28 H24 Br6
• SMILES: Brc1cc2C3(c4cc(Br)c(Br)cc4C(c2cc1Br)(c1cc(Br)c(Br)cc31)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: 9.377 ± 0.0002 Å
• b: 10.8057 ± 0.0002 Å
• c: 14.9048 ± 0.0003 Å
• α: 106.194 ± 0.001°
• β: 91.617 ± 0.001°
• γ: 106.409 ± 0.001°
• Cell volume: 1381.82 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0568
• 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