Information card for entry 1554575

Structure parameters

• Formula: C116 H162 Br F3 O12
• Calculated formula: C116 H162 Br F3 O12
• SMILES: BrCCCCCCCC.FC(F)(F)[C@](OC)(C(=O)Oc1c2cc(OCC3CCCCC3)c(c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)Cc1c(OCC3CCCCC3)cc(c(OCC3CCCCC3)c1)C2)c1ccccc1
• 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: 15.0627 ± 0.0008 Å
• b: 13.3599 ± 0.0007 Å
• c: 27.1554 ± 0.0019 Å
• α: 90°
• β: 94.396 ± 0.007°
• γ: 90°
• Cell volume: 5448.6 ± 0.6 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: 0.1679
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2937
• Weighted residual factors for all reflections included in the refinement: 0.338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No