Information card for entry 7229116

Structure parameters

• Chemical name: Nitro(N,N,N,N'-tetraethyldiethylenetriamine)palladium(II) trifluoromethanesulfonate
• Formula: C13 H29 F3 N4 O5 Pd S
• Calculated formula: C13 H29 F3 N4 O5 Pd S
• SMILES: C1C[NH]2CC[N](CC)(CC)[Pd]2(N(=O)=O)[N]1(CC)CC.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: The Impact of Hydrogen Bonding on 100% Photo-Switching in Solid-State Nitro-Nitrito Linkage Isomers
• Authors of publication: Hatcher, Lauren E.; Raithby, Paul R.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.2479 ± 0.0004 Å
• b: 13.1454 ± 0.0005 Å
• c: 17.0808 ± 0.001 Å
• α: 90°
• β: 96.51 ± 0.004°
• γ: 90°
• Cell volume: 2063.08 ± 0.17 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 7
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No