Information card for entry 2009431

Structure parameters

• Common name: ap-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene
• Chemical name: ap-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)-9,10-dihydro-9,10[1',2']- benzenoanthracene
• Formula: C30 H25 Br
• Calculated formula: C30 H25 Br
• SMILES: Cc1ccccc1C[C@@]12c3ccccc3[C@@H](c3c1c(Br)ccc3)c1c2c(C)ccc1C.Cc1ccccc1C[C@]12c3ccccc3[C@H](c3c1c(Br)ccc3)c1c2c(C)ccc1C
• Title of publication: Structures of <i>ap</i>-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene and <i>sc</i>*(9<i>S</i>*)-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene
• Authors of publication: Nemoto, Takashi; Ono, Taizo; Uchida, Akira; Ohashi, Yuji; Yamamoto, Gaku
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 297 - 300
• a: 10.07 ± 0.001 Å
• b: 15.925 ± 0.001 Å
• c: 15.582 ± 0.002 Å
• α: 115.032 ± 0.009°
• β: 102.59 ± 0.02°
• γ: 78.09 ± 0.01°
• Cell volume: 2191.2 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.068
• Goodness-of-fit parameter for significantly intense reflections: 0.874
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No