Information card for entry 4084288

Structure parameters

• Common name: sef1_95b
• Chemical name: sef1_95b
• Formula: C76 H92 Cl2 N8 P2 Ru2
• Calculated formula: C76 H92 Cl2 N8 P2 Ru2
• SMILES: [c]12([c]3([c]4([Ru]5623([c]1([c]45C)C)([P](CCn1c2c([n](c1)[Ru]1345([c]7([c]1([c]3([c]4([c]57C)C)C)C)C)([P](c1ccccc1)(CCn1c3c([n]6c1)cc(c(c3)C)C)CCn1cnc3cc(c(cc13)C)C)Cl)cc(c(c2)C)C)(CCn1cnc2cc(c(cc12)C)C)c1ccccc1)Cl)C)C)C
• 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: 27.312 ± 0.003 Å
• b: 16.392 ± 0.003 Å
• c: 23.012 ± 0.003 Å
• α: 90°
• β: 125.993 ± 0.015°
• γ: 90°
• Cell volume: 8336 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1541
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No