Information card for entry 2004565

Structure parameters

• Chemical name: ap-8-chrolo-1,4-dimetyl-9-(2-methylbenzyl)triptycene
• Formula: C30 H25 Cl
• Calculated formula: C30 H25 Cl
• SMILES: Clc1cccc2[C@@H]3c4c([C@@](c5c(ccc(c35)C)C)(c12)Cc1c(cccc1)C)cccc4.Clc1cccc2[C@H]3c4c([C@](c5c(ccc(c35)C)C)(c12)Cc1c(cccc1)C)cccc4
• 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: 10.0284 ± 0.001 Å
• b: 15.7731 ± 0.0013 Å
• c: 15.6012 ± 0.0015 Å
• α: 114.715 ± 0.008°
• β: 102.418 ± 0.014°
• γ: 78.189 ± 0.009°
• Cell volume: 2170.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections: 0.2107
• Weighted residual factors for significantly intense reflections: 0.2034
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No