Information card for entry 4105045

Structure parameters

• Formula: C46 H59 F6 N4 P Ru
• Calculated formula: C46 H59 F6 N4 P Ru
• SMILES: [Ru]1234567(n8c9c(c(c8c8n1c(c(c8CC)CC)C=Cc1n2c(c(c1CC)CC)c1n3c(c(c1CC)CC)C=C9)CC)CC)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Metalloporphycenes: Synthesis and Characterization of (Pentamethylcyclopentadienyl)ruthenium Sitting-Atop and π-Complexes
• Authors of publication: Luciano Cuesta; Elizabeth Karnas; Vincent M. Lynch; Ping Chen; Jing Shen; Karl M. Kadish; Kei Ohkubo; Shunichi Fukuzumi; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13538 - 13547
• a: 12.3036 ± 0.0006 Å
• b: 29.362 ± 0.002 Å
• c: 11.8233 ± 0.0007 Å
• α: 90°
• β: 93.983 ± 0.002°
• γ: 90°
• Cell volume: 4260.9 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.1102
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No