Information card for entry 4338106

Structure parameters

• Formula: C30 H39 N9 O2 Pd
• Calculated formula: C30 H39 N9 O2 Pd
• SMILES: c12c(c(c3Cn4c(cc(C)[n]4[Pd](n23)([n]2c(cc(C)n2C1)C)OC(=O)C)C)Cn1c(cc(C)n1)C)Cn1c(cc(C)n1)C
• Title of publication: Single-Step Substitution of all the α, β-Positions in Pyrrole: Choice of Binuclear versus Multinuclear Complex of the Novel Polydentate Ligand.
• Authors of publication: Ghorai, Debasish; Mani, Ganesan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4117 - 4129
• a: 25.48 ± 0.004 Å
• b: 14.7785 ± 0.0017 Å
• c: 17.786 ± 0.002 Å
• α: 90°
• β: 108.903 ± 0.007°
• γ: 90°
• Cell volume: 6336.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No