Information card for entry 2013229

Structure parameters

• Chemical name: (pyridine-κN)(5,10,15,20-tetra-p-tolylporphyrinato-κ^4^N)[bis(3- trifluoromethylphenyl)carbenyl-κC]ruthenium(II)
• Formula: C68 H49 F6 N5 Ru
• Calculated formula: C68 H49 F6 N5 Ru
• SMILES: [Ru]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)([n]1ccccc1)=C(c1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(F)(F)F
• Title of publication: The <i>trans</i> influence of the pyridine ligand on ruthenium(II)‒porphyrin‒carbene complexes
• Authors of publication: Harada, Tomoko; Wada, Satoko; Yuge, Hidetaka; Miyamoto, Takeshi Ken
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: m37 - m39
• a: 12.4428 ± 0.0017 Å
• b: 17.3768 ± 0.0019 Å
• c: 25.1794 ± 0.0017 Å
• α: 90°
• β: 99.436 ± 0.009°
• γ: 90°
• Cell volume: 5370.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes