Information card for entry 4075886

Structure parameters

• Formula: C60 H42 N8 O3 Ru
• Calculated formula: C60 H42 N8 O3 Ru
• SMILES: C1C(c2ccccc2)(C)N(c2ccc(cc2)N(=O)=O)N=[N]1[Ru]123(C#[O])n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccccc4)[n]18)c1ccccc1)n27)c1ccccc1)[n]36)c1ccccc1
• Title of publication: Origin of the Deactivation in Styrene Aziridination by Aryl Azides, Catalyzed by Ruthenium Porphyrin Complexes. Structural Characterization of a Δ2-1,2,3-Triazoline RuII(TPP)CO Complex
• Authors of publication: Fantauzzi, Simone; Gallo, Emma; Caselli, Alessandro; Ragaini, Fabio; Macchi, Piero; Casati, Nicola; Cenini, Sergio
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4710
• a: 36.219 ± 0.004 Å
• b: 10.0641 ± 0.0011 Å
• c: 27.304 ± 0.003 Å
• α: 90°
• β: 98.732 ± 0.004°
• γ: 90°
• Cell volume: 9837.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1076
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No