Information card for entry 4109921

Structure parameters

• Formula: C16 H14 N10 Na2 O4 Ru
• Calculated formula: C16 H14 N10 Na2 O4 Ru
• SMILES: [Ru]1(C#N)(C#N)(C#N)(C#N)[n]2ccnc3c2c2c(c4c3nccn4)ncc[n]12.[Na]([OH2])[OH2].[Na]([OH2])[OH2]
• Title of publication: Photophysical and Structural Properties of Cyanoruthenate Complexes of Hexaazatriphenylene
• Authors of publication: Juan-Manuel Herrera; Simon J. A. Pope; Anthony J. H. M. Meijer; Timothy L. Easun; Harry Adams; Wassim Z. Alsindi; Xue-Zhong Sun; Michael W. George; Stephen Faulkner; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11491 - 11504
• a: 9.862 ± 0.003 Å
• b: 16.668 ± 0.005 Å
• c: 13.171 ± 0.004 Å
• α: 90°
• β: 107.354 ± 0.005°
• γ: 90°
• Cell volume: 2066.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No