Information card for entry 1517370

Structure parameters

• Common name: hexylTIDS2Pd3PPh34
• Chemical name: hexylTIDS2Pd3PPh34
• Formula: C127 H108 Cl6 N2 O4 P4 Pd3 S4
• Calculated formula: C127 H108 Cl6 N2 O4 P4 Pd3 S4
• SMILES: O=C1c2c3ccccc3c3c4c2c(c2ccccc2c4[S]2[Pd][S]3[Pd]32([S]2[Pd]([S]3c3c4c5c(c6ccccc6c24)C(=O)N(C(=O)c5c2ccccc32)CCCCCC)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1CCCCCC.ClCCl.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: 17.4188 ± 0.0006 Å
• b: 17.5604 ± 0.0006 Å
• c: 22.7255 ± 0.0004 Å
• α: 87.6505 ± 0.001°
• β: 71.9113 ± 0.0012°
• γ: 60.5328 ± 0.0007°
• Cell volume: 5700.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.578
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No