Information card for entry 7008240

Structure parameters

• Formula: C22 H21 Cl2 N10 O4.5 Ru
• Calculated formula: C22 H21 Cl2 N10 O4.5 Ru
• SMILES: [Ru]123(Cl)([n]4n(c(cc4C)C)c4[n]1nc(nn4)N)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Isomeric ruthenium terpyridine complexes [Ru(trpy)(L)Cl]n+ containing the unsymmetrically bidentate acceptor L=3-amino-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazine. Synthesis, structures, electrochemistry, spectroscopy and DFT calculations.
• Authors of publication: Patra, Srikanta; Sarkar, Biprajit; Ghumaan, Sandeep; Patil, Mahendra P.; Mobin, Shaikh M.; Sunoj, Raghavan B.; Kaim, Wolfgang; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 7
• Pages of publication: 1188 - 1194
• a: 26.015 ± 0.0019 Å
• b: 14.783 ± 0.0011 Å
• c: 13.705 ± 0.0018 Å
• α: 90°
• β: 91.845 ± 0.008°
• γ: 90°
• Cell volume: 5267.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No