Information card for entry 7124564

Structure parameters

• Common name: (DOPO)2Ru
• Chemical name: Bis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)ruthenium
• Formula: C56 H76 N2 O6 Ru
• Calculated formula: C56 H76 N2 O6 Ru
• Title of publication: Octahedral to trigonal prismatic distortion driven by subjacent orbital π antibonding interactions and modulated by ligand redox noninnocence.
• Authors of publication: Cipressi, Jacqueline; Brown, Seth N.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 59
• Pages of publication: 7956 - 7959
• a: 20.3495 ± 0.0011 Å
• b: 19.7245 ± 0.0011 Å
• c: 12.9833 ± 0.0007 Å
• α: 90°
• β: 90.575 ± 0.002°
• γ: 90°
• Cell volume: 5211 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No