Information card for entry 7053835

Structure parameters

• Common name: Bis(N-diisopropoxy-N'-(benzo-15-crown-5-4'-yl)-thiocarbamido- N,S)nickel
• Chemical name: Bis[N-diisopropoxy-N'-(benzo-15-crown-5-4'-yl)-thiocarbamido-N,S]nickel
• Formula: C42 H68 N4 Ni O16 P2 S2
• Calculated formula: C42 H68 N4 Ni O16 P2 S2
• 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: 10.4922 ± 0.0015 Å
• b: 15.482 ± 0.003 Å
• c: 32.203 ± 0.006 Å
• α: 90°
• β: 93.214 ± 0.013°
• γ: 90°
• Cell volume: 5222.8 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No