Information card for entry 7009209

Structure parameters

• Formula: C41 H53 As4 Cl F12 N2 O2 P2 Ru
• Calculated formula: C41 H53 As4 Cl F12 N2 O2 P2 Ru
• SMILES: [Ru]12([As](C)(C)c3ccccc3[As]1(C)C)([As](C)(C)c1ccccc1[As]2(C)C)(Cl)[n]1ccc(cc1)c1cc[n+](cc1)c1ccc(cc1)C(=O)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: A spectroscopic, electrochemical and structural study of polarizable, dipolar ruthenium(II) arsine complexes as models for chromophores with large quadratic non-linear optical responses
• Authors of publication: Coe, Benjamin J.; Beyer, Tim; Jeffery, John C.; Coles, Simon J.; Gelbrich, Thomas; Hursthouse, Michael B.; Light, Mark E.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 797
• a: 14.519 ± 0.003 Å
• b: 22.552 ± 0.005 Å
• c: 16.361 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5357.1 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1323
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No