Information card for entry 4077897

Structure parameters

• Formula: C28 H30 Cl5 N3 Pd
• Calculated formula: C28 H30 Cl5 N3 Pd
• SMILES: [Pd](=C1N(C(Nc2c1cccc2)(C)C)c1c(cccc1C)C)(Cl)(Cl)C#[N]c1c(cccc1C)C.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Reactivity of [PdCl2{C,N-C6H4C(═NHXy)NH2-2}] and Neutral Palladium 1,2-Dihydroquinazolinium-4-yl Complexes: Depalladation Reactions
• Authors of publication: Mart\?ínez-Martínez, Antonio-Jesús; Vicente, José; Chicote, Mar\?ía-Teresa; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2697
• a: 16.0745 ± 0.0007 Å
• b: 11.5809 ± 0.0005 Å
• c: 17.5504 ± 0.0008 Å
• α: 90°
• β: 115.367 ± 0.002°
• γ: 90°
• Cell volume: 2952.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No