Information card for entry 4084291

Structure parameters

• Common name: sef1_140
• Chemical name: sef1_140
• Formula: C42 H50 Cl Fe N6 P Ru
• Calculated formula: C42 H50 Cl Fe N6 P Ru
• SMILES: [Ru]123456([P]7(CCn8c6[n]([Fe](Cl)([n]6c5n(c5cc(C)c(cc65)C)CC7)[N]#CC)c5c8cc(C)c(c5)C)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.N#CC
• Title of publication: Mono- and Dimetalation of a Tridentate Bisimidazole-Phosphine Ligand
• Authors of publication: Flowers, Sarah E.; Cossairt, Brandi M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4341
• a: 7.9435 ± 0.0004 Å
• b: 13.7706 ± 0.0007 Å
• c: 19.1235 ± 0.001 Å
• α: 97.024 ± 0.003°
• β: 98.273 ± 0.003°
• γ: 99.943 ± 0.003°
• Cell volume: 2015.63 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No