Information card for entry 7021971

Structure parameters

• Formula: C101 H98 Cl2 P4 Ru2 S2
• Calculated formula: C101 H98 Cl2 P4 Ru2 S2
• SMILES: [Ru]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)(C#Cc1cc2c(cc1CSCc1c3ccccc3c(c3ccccc13)CSC2)C#C[Ru]12346([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)[P](CC[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Dithia[3.3]paracyclophane-bridged bimetallic ruthenium acetylide complexes: synthesis, structures and influence of transannular π-π interactions on their electronic properties.
• Authors of publication: Xia, Jianlong; Ou, Ya-Ping; Wu, Di; Jin, Guo-Jun; Yin, Jun; Yu, Guang-Ao; Liu, Sheng Hua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14212 - 14222
• a: 16.3268 ± 0.0017 Å
• b: 26.119 ± 0.004 Å
• c: 20.599 ± 0.002 Å
• α: 90°
• β: 103.128 ± 0.011°
• γ: 90°
• Cell volume: 8554.7 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No