Information card for entry 4066839

Structure parameters

• Formula: C57 H71 Cl2 N3 O2 Pd
• Calculated formula: C57 H71 Cl2 N3 O2 Pd
• SMILES: [Pd]1(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cc(cc2C(C)C)c2cccc3c2Oc2c(C3(C)C)cccc2c2ccc(cc2)C2OCC[N]1=2)C(C)C)(Cl)Cl.CCCCCC
• Title of publication: Synthesis and Characterization of Silver and Palladium Complexes with Xanthene-Based N-Heterocyclic Carbene−Oxazoline Ligands
• Authors of publication: Makino, Takeshi; Yamasaki, Ryu; Azumaya, Isao; Masu, Hyuma; Saito, Shinichi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6291
• a: 12.4533 ± 0.0011 Å
• b: 14.9455 ± 0.0013 Å
• c: 29.0475 ± 0.0019 Å
• α: 90°
• β: 107.168 ± 0.003°
• γ: 90°
• Cell volume: 5165.5 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• 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: 0.1438
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No