Information card for entry 7025877

Structure parameters

• Formula: C30 H43 N5 Ni O8 S2
• Calculated formula: C30 H43 N5 Ni O8 S2
• SMILES: [Ni]12([OH2])([NH]3C(C)(C)CC(=[N]1CCC[N]2(CCC3)C)C)OC1=NS(=O)(=O)c2c1cccc2.S1(=O)([O-])=NC(=O)c2c1cccc2.O=C(C)C
• 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: 8.3096 ± 0.0005 Å
• b: 13.9023 ± 0.0009 Å
• c: 15.1795 ± 0.0009 Å
• α: 73.469 ± 0.001°
• β: 77.951 ± 0.001°
• γ: 82.375 ± 0.001°
• Cell volume: 1639.03 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No