Information card for entry 4063788

Structure parameters

• Formula: C40 H40 Br N5 O3 Pd
• Calculated formula: C40 H40 Br N5 O3 Pd
• SMILES: Br[Pd]1(C(c2c(c(ccc2)OC)[N]1=C(Nc1ccccc1OC)Nc1ccccc1OC)=Nc1c(C)cccc1C)C#[N]c1c(C)cccc1C
• Title of publication: Synthesis, Reactivity, Structural Aspects, and Solution Dynamics of Cyclopalladated Compounds ofN,N′,N′′-Tris(2-anisyl)guanidine
• Authors of publication: Gopi, Kanniyappan; Thirupathi, Natesan; Nethaji, Munirathinam
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 572
• a: 11.0241 ± 0.0003 Å
• b: 22.6339 ± 0.0007 Å
• c: 16.1571 ± 0.0005 Å
• α: 90°
• β: 108.578 ± 0.001°
• γ: 90°
• Cell volume: 3821.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No