Information card for entry 7710521

Structure parameters

• Formula: C77 H52 N4 O P Ru
• Calculated formula: C77 H52 N4 O P Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([n]4c5C6=c7n2c(=Cc2[n]1c(=C(c1c(cccc1)c1ccc(cc1)c1cc8c9c(ccc(c%10ccc(c%11c6cccc%11)cc%10)c9)ccc8cc1)c1n3c(cc1)C=c4cc5)cc2)cc7)OC
• Title of publication: A synthetic tactic to substitute axial ligands in sterically demanding Ru(ii)porphyrinates
• Authors of publication: Fontana, Liniquer A.; Rigolin, Vitor H.; Ribeiro, Marcos A.; Barros, Wdeson P.; Megiatto, Jackson D.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.5776 ± 0.0001 Å
• b: 26.8909 ± 0.0003 Å
• c: 22.0304 ± 0.0002 Å
• α: 90°
• β: 97.485 ± 0.001°
• γ: 90°
• Cell volume: 5625.59 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1062
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.82665 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No