Information card for entry 4345312

Structure parameters

• Formula: C51 H57 F6 N3 O8 P2 S2 W
• Calculated formula: C51 H57 F6 N3 O8 P2 S2 W
• SMILES: [W]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N=O)([N]#Cc1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O(CC)CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Cationic and Neutral Cp*M(NO)(κ(2)-Ph2PCH2CH2PPh2) Complexes of Molybdenum and Tungsten: Lewis-Acid-Induced Intramolecular C-H Activation.
• Authors of publication: Handford, Rex C.; Wakeham, Russell J.; Patrick, Brian O.; Legzdins, Peter
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3612 - 3622
• a: 12.703 ± 0.004 Å
• b: 14.858 ± 0.005 Å
• c: 15.506 ± 0.005 Å
• α: 97.659 ± 0.01°
• β: 109.833 ± 0.009°
• γ: 98.26 ± 0.01°
• Cell volume: 2671.9 ± 1.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No