Information card for entry 7052185

Structure parameters

• Common name: Bis(N-(p-bromophenyl)-N'-(diisopropoxyphosphoryl) thiocarbamido-N',S)nickel(ii)
• Chemical name: Bis[N-(p-bromophenyl)-N'-(diisopropoxyphosphoryl) thiocarbamido-N',S]nickel(II)
• Formula: C26 H38 Br2 N4 Ni O6 P2 S2
• Calculated formula: C26 H38 Br2 N4 Ni O6 P2 S2
• SMILES: S1C(=[N](P(=O)(OC(C)C)OC(C)C)[Ni]21SC(=[N]2P(=O)(OC(C)C)OC(C)C)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
• 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: 10.403 ± 0.002 Å
• b: 8.304 ± 0.002 Å
• c: 20.958 ± 0.006 Å
• α: 90°
• β: 105.78 ± 0.03°
• γ: 90°
• Cell volume: 1742.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No