Information card for entry 2242567

Structure parameters

• Common name: 1,2,3,4-(1,4-Dimethoxy)-5-(1-hydroxy-4-methoxy)-pillar[5]arene‒1-octanamine‒water (1/1/1)
• Chemical name: 10,15,19,25,27,28,31,33,34-Nonamethoxyhexacyclo[21.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}]pentatriaconta-1(25),3(35),4,6(34),8,10,13,15,18,20,23,26,28,30,32-pentadecaen-4-ol‒1-octanamine‒water (1/1/1)
• Formula: C52 H69 N O11
• Calculated formula: C52 H69 N O11
• SMILES: Oc1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C2.O.NCCCCCCCC
• Title of publication: Single-crystal X-ray diffraction study of a host‒guest system comprising monofunctionalized-hydroxy pillar[5]arene and 1-octanamine
• Authors of publication: Al-Azemi, Talal F.; Vinodh, Mickey; Mohamod, Abdirahman A.; Alipour, Fatemeh H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1117 - 1120
• a: 12.147 ± 0.012 Å
• b: 12.341 ± 0.012 Å
• c: 19.406 ± 0.019 Å
• α: 91.433 ± 0.011°
• β: 90.181 ± 0.011°
• γ: 119.182 ± 0.009°
• Cell volume: 2539 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1987
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2706
• Weighted residual factors for all reflections included in the refinement: 0.3488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes