Information card for entry 1554574

Structure parameters

• Common name: Mikki_PCM2_09_04_17
• Formula: C116 H162 Br F3 O12
• Calculated formula: C116 H162 Br F3 O12
• SMILES: O(c1cc2c(OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)cc1Cc1cc(OCC3CCCCC3)c(Cc3c(OCC4CCCCC4)cc(Cc4cc(OCC5CCCCC5)c(Cc5c(OCC6CCCCC6)cc(c(OCC6CCCCC6)c5)C2)cc4OCC2CCCCC2)c(OCC2CCCCC2)c3)cc1OCC1CCCCC1)CC1CCCCC1.C(CCCBr)CCCC
• Title of publication: Chiral discrimination of 2-heptlyaminium salt by planar-chiral monohydroxy-functionalized pillar[5]arenes
• Authors of publication: Al-Azemi, Talal F.; Vinodh, Mickey; Alipour, Fatemeh H.; Mohamod, Abdirahman A.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 603
• a: 15.1538 ± 0.0003 Å
• b: 13.5668 ± 0.0003 Å
• c: 27.2737 ± 0.0005 Å
• α: 90°
• β: 92.794 ± 0.002°
• γ: 90°
• Cell volume: 5600.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2924
• Weighted residual factors for all reflections included in the refinement: 0.3259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No