Information card for entry 4024213

Structure parameters

• Chemical name: 2,3,6,7,12,13-hexabromotriptycene
• Formula: C23 H14 Br6 O
• Calculated formula: C23 H14 Br6 O
• SMILES: Brc1c(Br)cc2C3c4c(cc(Br)c(Br)c4)C(c4cc(Br)c(Br)cc34)c2c1.C(=O)(C)C
• 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: 9.3588 ± 0.0003 Å
• b: 10.6539 ± 0.0003 Å
• c: 12.7806 ± 0.0004 Å
• α: 71.319 ± 0.001°
• β: 83.604 ± 0.001°
• γ: 83.15 ± 0.001°
• Cell volume: 1194.94 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.083
• 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