Information card for entry 7121124

Structure parameters

• Formula: C58 H44 Br2 P2 Pd
• Calculated formula: C58 H44 Br2 P2 Pd
• SMILES: [Pd](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2Cc3ccccc3Cc2c(Br)c2cc3ccccc3cc12
• Title of publication: Lithiation of palladated dihydropentacene: a new route for the introduction of substituents from both of electrophiles and nucleophiles to pentacene.
• Authors of publication: Wang, Yanqing; Nakajima, Kiyohiko; Song, Zhiyi; Takahashi, Tamotsu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1265 - 1268
• a: 11.581 ± 0.003 Å
• b: 18.509 ± 0.004 Å
• c: 22.7 ± 0.005 Å
• α: 90°
• β: 100.345 ± 0.011°
• γ: 90°
• Cell volume: 4786.7 ± 1.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0687
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No