Information card for entry 7053834

Structure parameters

• Common name: N-diisopropoxyphosphinyl-N'-(benzo-15-crown-5)-4'-yl-thiourea
• Chemical name: N-diisopropoxyphosphinyl-N'-(benzo-15-crown-5)-4'-yl-thiourea
• Formula: C21 H35 N2 O8 P S
• Calculated formula: C21 H35 N2 O8 P S
• Title of publication: The influence of an intramolecular hydrogen bond on the 1,3-N,S-coordination of crown ether-containing N-phosphorylthiourea with NiII
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Klein, Axel; Sokolov, Felix D.; Baranov, Sergey V.; Pape, Tania; Hahn, F. Ekkehardt; Krivolapov, Dmitriy B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 2443
• a: 31.721 ± 0.019 Å
• b: 8.715 ± 0.005 Å
• c: 9.919 ± 0.006 Å
• α: 90°
• β: 106.486 ± 0.007°
• γ: 90°
• Cell volume: 2629 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No