Information card for entry 4346391

Structure parameters

• Formula: C54 H48 B F20 P6 Re
• Calculated formula: C54 H48 B F20 P6 Re
• SMILES: [Re]123([P](C)(C)c4ccccc4[P]1(C)C)([P](C)(C)c1ccccc1[P]2(C)C)[P](C)(C)c1ccccc1[P]3(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Homoleptic Tris-Diphosphine Re(I) and Re(II) Complexes and Re(II) Photophysics and Photochemistry.
• Authors of publication: Adams, Jeramie J.; Arulsamy, Navamoney; Sullivan, B. Patrick; Roddick, Dean M.; Neuberger, Amelia; Schmehl, Russell H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 11136 - 11149
• a: 16.2261 ± 0.0002 Å
• b: 22.9605 ± 0.0002 Å
• c: 32.0279 ± 0.0004 Å
• α: 90°
• β: 102.157 ± 0.001°
• γ: 90°
• Cell volume: 11664.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No