Information card for entry 4310514

Structure parameters

• Formula: C45 H37 N9 O2 Pd
• Calculated formula: C45 H37 N9 O2 Pd
• SMILES: [Pd]12(c3c(N(c4[n]1cccc4)c1ncccc1)cc(N(c1ncccc1)c1ncccc1)cc3N(c1[n]2cccc1)c1ncccc1)OC(=O)C.c1(ccccc1)C
• Title of publication: Palladium(II) Complexes of Bowls, Pinwheels, Cages, and N,C,N-Pincers of Starburst Ligands 1,3,5-Tris(di-2-pyridylamino)benzene and 2,4,6-Tris(di-2-pyridylamino)-1,3,5-triazene
• Authors of publication: Corey Seward; Wen-li Jia; Rui-Yao Wang; Suning Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 978 - 985
• a: 16.007 ± 0.003 Å
• b: 15.583 ± 0.003 Å
• c: 16.207 ± 0.003 Å
• α: 90°
• β: 97.112 ± 0.004°
• γ: 90°
• Cell volume: 4011.5 ± 1.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No