Information card for entry 2231644

Structure parameters

• Common name: 1-Iodotriptycene
• Chemical name: 9-iodo-9,10-dihydro-9,10[1',2']-benzenoanthracene
• Formula: C20 H13 I
• Calculated formula: C20 H13 I
• SMILES: IC12c3ccccc3C(c3c1cccc3)c1c2cccc1
• Title of publication: 1-Iodotriptycene
• Authors of publication: Betz, Richard; McCleland, Cedric; Scheffer, André
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2368
• a: 11.882 ± 0.0004 Å
• b: 11.882 ± 0.0004 Å
• c: 17.68 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2161.68 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes