Information card for entry 1552372

Structure parameters

• Formula: C64 H52 Br2 P4 Ru S2
• Calculated formula: C64 H52 Br2 P4 Ru S2
• SMILES: Brc1ccc(C#C[Ru]23(C#Cc4ccc(s4)Br)([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[P](CC[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)s1
• Title of publication: Synthesis and characterization of a semiconducting and solution-processable ruthenium-based polymetallayne
• Authors of publication: Ho, Po-Yuen; Komber, Hartmut; Horatz, Kilian; Tsuda, Takuya; Mannsfeld, Stefan C. B.; Dmitrieva, Evgenia; Blacque, Olivier; Kraft, Ulrike; Sirringhaus, Henning; Lissel, Franziska
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 472 - 479
• a: 9.3882 ± 0.0002 Å
• b: 12.9082 ± 0.0002 Å
• c: 13.5032 ± 0.0003 Å
• α: 117.037 ± 0.002°
• β: 96.017 ± 0.002°
• γ: 103.315 ± 0.002°
• Cell volume: 1376.31 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No