Information card for entry 2004566

Structure parameters

• Chemical name: sc^*^(9S^*^)-8-chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene
• Formula: C30 H25 Cl
• Calculated formula: C30 H25 Cl
• SMILES: Cc1ccccc1C[C@@]12c3ccccc3[C@@H](c3c1c(Cl)ccc3)c1c2c(C)ccc1C.Cc1ccccc1C[C@]12c3ccccc3[C@H](c3c1c(Cl)ccc3)c1c2c(C)ccc1C
• Title of publication: <i>ap</i>-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene and <i>sc</i>*(9<i>S</i>*)-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene
• Authors of publication: Nemoto, T.; Ohashi, Y.; Yamamoto, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 716 - 720
• a: 23.803 ± 0.003 Å
• b: 8.4646 ± 0.001 Å
• c: 11.083 ± 0.002 Å
• α: 90°
• β: 98.13 ± 0.04°
• γ: 90°
• Cell volume: 2210.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections: 0.2291
• Weighted residual factors for significantly intense reflections: 0.219
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No