Information card for entry 7014241

Structure parameters

• Formula: C63 H46 Cl2 I2 N4 O4 P2 Ru
• Calculated formula: C63 H46 Cl2 I2 N4 O4 P2 Ru
• SMILES: [Ru]1([n]2ccc(I)cc2c2cc(I)cc[n]12)(C#Cc1ccc(N(=O)=O)cc1)(C#Cc1ccc(N(=O)=O)cc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Ruthenium bipyridyl compounds with two terminal alkynyl ligands.
• Authors of publication: Adams, Christopher J.; Bowen, Lucy E.; Humphrey, Mark G.; Morrall, Joseph P. L.; Samoc, Marek; Yellowlees, Lesley J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 4130 - 4138
• a: 18.979 ± 0.002 Å
• b: 13.4126 ± 0.0018 Å
• c: 22.89 ± 0.003 Å
• α: 90°
• β: 101.982 ± 0.008°
• γ: 90°
• Cell volume: 5699.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No