Information card for entry 4313103

Structure parameters

• Formula: C79 H73 Cl3 F3 N3 P5 Re2
• Calculated formula: C64 H59 Cl5 F6 N P5 Re2
• SMILES: [Re]12345([Cl][Re]6(Cl)(Cl)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]4#[CH]56)([CH]#[CH]2)C#[N]c1c(cccc1C)C.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Complexation of the Triply-Bonded Dirhenium(II) Complex Re2Cl4(μ-dppm)2 (dppm = Ph2PCH2PPh2) by Up to Three Acetylene Molecules
• Authors of publication: Mani Ganesan; Keng-Yu Shih; Phillip E. Fanwick; Richard A. Walton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1241 - 1247
• a: 34.8244 ± 0.0004 Å
• b: 17.9886 ± 0.0002 Å
• c: 24.6451 ± 0.0003 Å
• α: 90°
• β: 114.101 ± 0.001°
• γ: 90°
• Cell volume: 14092.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No