Information card for entry 7027160

Structure parameters

• Formula: C34 H29 Br2 Mo N0 P3
• Calculated formula: C34 H33 Br2 Mo O2 P3
• SMILES: [Mo]12(=O)([O]=P(CC[P]1(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Br)Br
• Title of publication: Cationic linear triphos, L [PhP(CH2CH2PPh2)2], alkyne complexes of molybdenum(II) and tungsten(II); crystal structures of [WI(CO)(L-P,P′,P ″)(η2-MeC2Me)]2[W6O19], [WI(CO)(L-P,P ′,P ″)(η2-MeC2Me)][BPh4] and [MoBr2(O){Ph2P(CH2)2PPh(CH2)2POPh2-P,P ′,O}]
• Authors of publication: Baker, Paul K.; Drew, Michael G. B.; Meehan, Margaret M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 5
• Pages of publication: 765
• a: 12.63 ± 0.019 Å
• b: 14.308 ± 0.014 Å
• c: 18.708 ± 0.019 Å
• α: 90°
• β: 97.02 ± 0.01°
• γ: 90°
• Cell volume: 3355 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2146
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.3046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No