Information card for entry 2006591

Structure parameters

• Chemical name: 3-methyl-11,14,17,20-tetraoxa- 2,4,3-diazaphospha-tricyclo[20,3,1,1^5,9^]-heptacosa- 1(26),5,7,9(27),22,24-hexaene-3-sulfide
• Formula: C21 H31 N2 O5 P S
• Calculated formula: C21 H31 N2 O5 P S
• SMILES: c12NP(Nc3cccc(COCCOCCOCCOCc(ccc1)c2)c3)(C)=S.O
• Title of publication: 1:1 Molecular Complex Between Water and a Macrocyclic Crown Phosphonamide
• Authors of publication: Declercq, Jean-Paul; Delangle, Pascale; Dutasta, Jean-Pierre; Van Oostenryck, Luc; Tinant, Bernard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1484 - 1486
• a: 10.766 ± 0.002 Å
• b: 10.825 ± 0.002 Å
• c: 11.857 ± 0.003 Å
• α: 71.88 ± 0.02°
• β: 63.47 ± 0.02°
• γ: 73.18 ± 0.02°
• Cell volume: 1156.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No