Information card for entry 7025876

Structure parameters

• Formula: C19 H33 F6 N4 Ni O5 P S
• Calculated formula: C19 H33 F6 N4 Ni O5 P S
• SMILES: O=S1(=O)c2ccccc2C(=O)N1[Ni]12([OH2])[N]3=C(CC(C)(C)[NH]2CCC[NH]1CCC3)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Mono- and bidentate imidates of five-coordinate nickel(II) with macrocyclic ligands: spectroscopic and photophysical properties.
• Authors of publication: García-Bueno, Rocío; Santana, M. Dolores; Sánchez, Gregorio; García, Joaquín; García, Gabriel; Pérez, José; García, Luis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 24
• Pages of publication: 5728 - 5736
• a: 16.6685 ± 0.0008 Å
• b: 9.5276 ± 0.0005 Å
• c: 16.92 ± 0.0009 Å
• α: 90°
• β: 106.742 ± 0.001°
• γ: 90°
• Cell volume: 2573.2 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No