Information card for entry 7022905

Structure parameters

• Formula: C54 H54 P2 Ru S2
• Calculated formula: C54 H54 P2 Ru S2
• SMILES: [Ru]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(C#Cc1cc2ccc1CSCc1cc(ccc1)CSC2)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dithia[3.3]paracyclophane-based monometal ruthenium acetylide complexes: synthesis, characterization and substituent effects.
• Authors of publication: Zhu, Xingxun; Ou, Yaping; Zhang, Jing; Xia, Jian-Long; 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: 19
• Pages of publication: 7177 - 7189
• a: 15.5773 ± 0.0006 Å
• b: 14.8191 ± 0.0006 Å
• c: 21.1032 ± 0.0009 Å
• α: 90°
• β: 108.369 ± 0.001°
• γ: 90°
• Cell volume: 4623.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0671
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No