Information card for entry 7224222

Structure parameters

• Chemical name: Nitro-(N,N,N',N'-tetrabutyldiethylenetriamine)palladium(II)tetraphenylborate, tetrahydrofuran solvate
• Formula: C48 H73 B N4 O3 Pd
• Calculated formula: C48 H73 B N4 O3 Pd
• SMILES: C1C[NH]2CC[N](CCCC)(CCCC)[Pd]2([N]1(CCCC)CCCC)N(=O)=O.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1
• Title of publication: Raising the (metastable) bar: 100% photo-switching in [Pd(Bu4dien)(η1-N̲O2)]+approaches ambient temperature
• Authors of publication: Hatcher, Lauren E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 4180
• a: 11.646 ± 0.0006 Å
• b: 13.5277 ± 0.0007 Å
• c: 30.0138 ± 0.0015 Å
• α: 90°
• β: 93.953 ± 0.005°
• γ: 90°
• Cell volume: 4717.2 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• 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: 0.136
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No