Information card for entry 2016050

Structure parameters

• Chemical name: 6,7,9,10,17,18,20,21-octahydro-16H,22H-5,8,11,19-tetraoxa-16,22- diazadibenzo[a,j]cyclooctadecene 0.3-hydrate
• Formula: C20 H26.608 N2 O4.304
• Calculated formula: C20 H26.608 N2 O4.304
• SMILES: O1CCNc2ccccc2OCCOCCOc2c(NCC1)cccc2.O
• Title of publication: Three related benzoannelated diazapolyether macrocycles: effects of macrocycle ring size and position of benzo groups on hydrogen bonding of the amine H atoms
• Authors of publication: Smith, Gary L. N.; Powell, Douglas R.; Khan, Masood A.; Taylor, Richard W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o378 - o381
• a: 13.507 ± 0.008 Å
• b: 5.133 ± 0.003 Å
• c: 14.644 ± 0.008 Å
• α: 90°
• β: 112.336 ± 0.009°
• γ: 90°
• Cell volume: 939.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes