Information card for entry 7026760

Structure parameters

• Formula: C48 H37 Cl2 N3 O2 P2 Ru
• Calculated formula: C48 H37 Cl2 N3 O2 P2 Ru
• SMILES: c1ccc2c3c4c(c(c2)N(=O)=O)ccc[n]4[Ru]([n]13)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: Novel ruthenium(II) complexes with substituted 1,10-phenanthroline or 4,5-diazafluorene linked to a fullerene as highly active second order NLO chromophores.
• Authors of publication: Valore, Adriana; Balordi, Marcella; Colombo, Alessia; Dragonetti, Claudia; Righetto, Stefania; Roberto, Dominique; Ugo, Renato; Benincori, Tiziana; Rampinini, Giovanni; Sannicolò, Francesco; Demartin, Francesco
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10314 - 10318
• a: 15.502 ± 0.003 Å
• b: 17.677 ± 0.004 Å
• c: 15.861 ± 0.003 Å
• α: 90°
• β: 105.97 ± 0.03°
• γ: 90°
• Cell volume: 4178.6 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.2222
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No