Information card for entry 7010810

Structure parameters

• Common name: [Cr(dpm)~2~(NIT2-py)]PF~6~
• Chemical name: Bis(2,2,6,6-tetramethylhepta-3,5-dionato)(2-(2'-(pyridyl)-4,4,5,5-tetramethyl- 4,5-dihydro-1H-imidazolyl-3-oxide-1-oxyl)chromium(III) Hexafluorophosphate
• Formula: C34 H54 Cr F6 N3 O6 P
• Calculated formula: C34 H54 Cr F6 N3 O6 P
• SMILES: [Cr]123(ON4C(=N(=O)C(C4(C)C)(C)C)c4[n]3cccc4)(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)[O]=C(C(C)(C)C)C=C(O2)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, magnetic properties, and electronic spectra of mixed ligand bis(β-diketonato)chromium(III) complexes with a chelated nitronyl nitroxide radical: X-ray structure of [Cr(dpm)2(NIT2py)]PF6
• Authors of publication: Yasunori Tsukahara; Atsushi Iino; Takafumi Yoshida; Takayoshi Suzuki; Sumio Kaizaki
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 181 - 187
• a: 13.94 ± 0.004 Å
• b: 31.191 ± 0.012 Å
• c: 13.96 ± 0.004 Å
• α: 90°
• β: 137.029 ± 0.017°
• γ: 90°
• Cell volume: 4137 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.3712
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No