Information card for entry 1517371

Structure parameters

• Common name: Pd-monoTIDS
• Chemical name: Pd_TIDS_PPh3_2
• Formula: C64 H51 Cl4 N O2 P2 Pd S2
• Calculated formula: C64 H51 Cl4 N O2 P2 Pd S2
• SMILES: c1cccc2c3c4c(c5ccccc5c5c4c(c12)S[Pd]([S]5)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C3=O)CCCCCC.ClCCl.ClCCl
• Title of publication: Electronic infrared light absorption of a tri-palladium complex containing two π-expanded tetracene ligands
• Authors of publication: Suzuki, Tsuyoshi; Nakagawa, Takafumi; Ohkubo, Kei; Fukuzumi, Shunichi; Matsuo, Yutaka
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4888
• a: 13.8975 ± 0.0003 Å
• b: 16.8234 ± 0.0003 Å
• c: 17.2132 ± 0.0004 Å
• α: 99.9912 ± 0.0011°
• β: 112.238 ± 0.0011°
• γ: 111.275 ± 0.001°
• Cell volume: 3238.06 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1824
• Residual factor for significantly intense reflections: 0.1559
• Weighted residual factors for significantly intense reflections: 0.3862
• Weighted residual factors for all reflections included in the refinement: 0.4098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No