Information card for entry 4105044

Structure parameters

• Formula: C42 H51 F6 N4 P Ru
• Calculated formula: C42 H51 F6 N4 P Ru
• SMILES: [Ru]1234567([n]8c9c(cc8=c8n1c(c(c8)CCC)=CC=c1[n]2c(cc1CCC)c1n3c(c(c1)CCC)C=C9)CCC)[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: 21.737 ± 0.002 Å
• b: 25.642 ± 0.002 Å
• c: 13.8213 ± 0.0012 Å
• α: 90°
• β: 90.525 ± 0.005°
• γ: 90°
• Cell volume: 7703.4 ± 1.1 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: 0.2232
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No