Information card for entry 7053836

Structure parameters

• Formula: C36 H48 N6 Ni O6 P2 S2
• Calculated formula: C36 H48 N6 Ni O6 P2 S2
• SMILES: c12cccc[n]1[Ni]13([N](P(=O)(OC(C)C)OC(C)C)=C(Nc4ccccc4)S1)([N](=C(Nc1ccccc1)S3)P(=O)(OC(C)C)OC(C)C)[n]1c2cccc1
• 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: 33.048 ± 0.007 Å
• b: 27.265 ± 0.005 Å
• c: 9.0412 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8147 ± 3 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No