Information card for entry 2003170

Structure parameters

• Chemical name: 31-phenyl-13,16,19,22,25-pentoxa-2,6,31-diazaphosphatetracyclo [24,4,0,1^2,6^,0^7,12^]hentriaconta-1(26),7,9,11,27,29-hexene-31-sulfide
• Formula: C29 H35 N2 O5 P S
• Calculated formula: C32 N2 O6 P S
• Title of publication: A Macrobicyclic Thiophosphonamide Polyether Ligand
• Authors of publication: Van Oostenryck, Luc; Tinant, Bernard; Declercq, Jean-Paul; Dutasta, Jean-Pierre
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 80 - 84
• a: 16.791 ± 0.012 Å
• b: 15.927 ± 0.011 Å
• c: 10.922 ± 0.006 Å
• α: 90°
• β: 100.31 ± 0.05°
• γ: 90°
• Cell volume: 2873.7 ± 3.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1607
• Weighted residual factors for significantly intense reflections: 0.1511
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.19
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No