Information card for entry 7023577

Structure parameters

• Common name: [Pd(PEt3)H2Br3L']
• Chemical name: (2,4-Dihydro-5-(5-bromo-2-hydroxyphenyl)-4-((5-bromo-2-hydroxyphenyl) methyleneamino)-1,2,4-triazol-3-ylidene 5-bromo-2-oxybenzaldehyde hydrazono)-(triethylphosphine)-palladium(ii)
• Formula: C28 H28 Br3 N6 O3 P Pd
• Calculated formula: C28 H28 Br3 N6 O3 P Pd
• SMILES: [Pd]12(N3C(=N[N]1=Cc1c(ccc(c1)Br)O2)N(/N=C/c1c(ccc(c1)Br)O)C(=N3)c1c(O)ccc(Br)c1)[P](CC)(CC)CC
• Title of publication: Oxidant-induced intramolecular triazole formation.
• Authors of publication: Abraham, Maria L.; Schulze, A. Carina; Korthaus, Alexander; Oppel, Iris M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 45
• Pages of publication: 16066 - 16072
• a: 11.294 ± 0.0008 Å
• b: 20.8512 ± 0.0014 Å
• c: 14.0096 ± 0.001 Å
• α: 90°
• β: 111.957 ± 0.001°
• γ: 90°
• Cell volume: 3059.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No