Information card for entry 1544400

Structure parameters

• Chemical name: 5,31-Diaza-2,8,15,18,21,28,34,41,44,47-decaoxaheptacyclo[46.4.0.0^4,32^.0^6,30^.0^9,14^.0^22,27^.0^35,40^]dopentaconta-1(48),4,6(30),9(14),10,12,22(27),23,25,31,35(40),36,38,49,51-pentadecaene monohydrate
• Formula: C40 H42 N2 O11
• Calculated formula: C40 H42 N2 O11
• SMILES: O1CCOCCOc2ccccc2OCc2nc3c(nc2COc2c1cccc2)COc1c(OCCOCCOc2c(OC3)cccc2)cccc1.O
• Title of publication: 5,31-Diaza-2,8,15,18,21,28,34,41,44,47-decaoxaheptacyclo[46.4.0.0^4,32^.0^6,30^.0^9,14^.0^22,27^.0^35,40^]dopentaconta-1(48),4,6(30),9(14),10,12,22(27),23,25,31,35(40),36,38,49,51-pentadecaene monohydrate
• Authors of publication: Kim, Jong Sik; Lee, Jai Young; Lee, So Yeon; Lee, Tae Yeon; Sim, Wonbo
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161698
• a: 14.3387 ± 0.0016 Å
• b: 25.331 ± 0.003 Å
• c: 9.8536 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3579 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes