Information card for entry 7109391

Structure parameters

• Formula: C13 H12 N2 O5 Pd
• Calculated formula: C13 H12 N2 O5 Pd
• SMILES: [Pd]12(=c3n(cccc3c3c=2n(ccc3)C)C)OC(=O)O1.O.O
• Title of publication: Pyridine-based dicarbene ligand; synthesis and structure of a bis-2-pyridylidene palladium complex
• Authors of publication: Tetsushi Yoshidomi; Yasutomo Segawa; Kenichiro Itami
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5648
• a: 6.8562 ± 0.0012 Å
• b: 20.45 ± 0.004 Å
• c: 9.9565 ± 0.0018 Å
• α: 90°
• β: 102.657 ± 0.002°
• γ: 90°
• Cell volume: 1362.1 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No