Information card for entry 1506608

Structure parameters

• Chemical name: (1-(2-nitrobenzyl)-1,4,8,11-tetraaza-cyclotetradecane)nickel(II)ditriflate
• Formula: C20 H33 F6 N5 Ni O9 S2
• Calculated formula: C20 H33 F6 N5 Ni O9 S2
• SMILES: [Ni]123[N]4(CCC[NH]1CC[NH]2CCC[NH]3CC4)Cc1ccccc1N(=O)=O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.OC
• Title of publication: Dramatically enhanced carbon acidity of the nitrobenzyl fragment in a nickel(II) scorpionate complex.
• Authors of publication: Boiocchi, Massimo; Fabbrizzi, Luigi; Foti, Francesco; Monzani, Enrico; Poggi, Antonio
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3417 - 3420
• a: 8.7351 ± 0.0007 Å
• b: 18.9978 ± 0.0016 Å
• c: 18.1131 ± 0.0016 Å
• α: 90°
• β: 95.539 ± 0.002°
• γ: 90°
• Cell volume: 2991.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No