Information card for entry 7052184

Structure parameters

• Common name: Bis(N-(diisopropoxyphosphoryl)-N'-(p-metoxyphenyl) thiocarbamido-N,S)nickel(ii)
• Chemical name: Bis[N-(diisopropoxyphosphoryl)-N'-(p-metoxyphenyl) thiocarbamido-N,S]nickel(II)
• Formula: C14 H44 N4 Ni O8 P2 S2
• Calculated formula: C28 H44 N4 Ni O8 P2 S2
• SMILES: C1(=[N]([Ni]2([N](P(=O)(OC(C)C)OC(C)C)=C(Nc3ccc(cc3)OC)S2)S1)P(=O)(OC(C)C)OC(C)C)Nc1ccc(cc1)OC
• Title of publication: The influence of the intramolecular hydrogen bond on the 1,3-N,S- and 1,5-O,S-coordination of N-phosphoryl-N′-(R)-thioureas with Ni(ii) and Pd(ii)
• Authors of publication: Sokolov, Felix D.; Baranov, Sergey V.; Safin, Damir A.; Hahn, F. Ekkehardt; Kubiak, Maria; Pape, Tania; Babashkina, Maria G.; Zabirov, Nail G.; Galezowska, Joanna; Kozlowski, Henryk; Cherkasov, Rafael A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 1661
• a: 12.194 ± 0.002 Å
• b: 8.439 ± 0.002 Å
• c: 16.951 ± 0.003 Å
• α: 90°
• β: 91.55 ± 0.03°
• γ: 90°
• Cell volume: 1743.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1451
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No