Information card for entry 4327265

Structure parameters

• Formula: C21 H31 F18 N8 O2 P3 Ru
• Calculated formula: C21 H31 F18 N8 O2 P3 Ru
• SMILES: [Ru]([n]1ccc(cc1)C#CC#Cc1cc[n+](cc1)C)([n]1ccccc1)([NH3])([NH3])([NH3])[NH3].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=N(=O)C
• Title of publication: Syntheses and Quadratic Optical Nonlinearities of Ruthenium(II) Complexes with Ethynyl-Connected N-Methylpyridinium Electron Acceptors
• Authors of publication: Benjamin J. Coe; Josephine L. Harries; Madeleine Helliwell; Bruce S. Brunschwig; James A. Harris; Inge Asselberghs; Sheng-Ting Hung; Koen Clays; Peter N. Horton; Michael B. Hursthouse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 1215 - 1227
• a: 8.912 ± 0.003 Å
• b: 20.527 ± 0.007 Å
• c: 18.68 ± 0.006 Å
• α: 90°
• β: 92.498 ± 0.006°
• γ: 90°
• Cell volume: 3414 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No