Information card for entry 4345311

Structure parameters

• Formula: C49 H57 F12 Mo N3 O2 P2 Sb2
• Calculated formula: C49 H57 F12 Mo N3 O2 P2 Sb2
• SMILES: [Mo]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N=O)([N]#Cc1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.O(CC)CC.[Sb](F)(F)(F)([F-])(F)F.[Sb](F)(F)(F)(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: 15.3956 ± 0.0017 Å
• b: 29.745 ± 0.003 Å
• c: 12.4075 ± 0.0013 Å
• α: 90°
• β: 107.635 ± 0.003°
• γ: 90°
• Cell volume: 5414.9 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No