Information card for entry 4067688

Structure parameters

• Formula: C37 H34 Mo O2 P2
• Calculated formula: C37 H34 Mo O2 P2
• SMILES: [Mo]1234567([P](c8ccccc8)(c8ccccc8)CC[P]1(c1ccccc1)c1ccccc1)([CH]1=[CH]2C3[CH]4=[CH]5[CH]6=[CH]71)C#CC(=O)OC
• Title of publication: Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\τb CR)(Ph2PCH2CH2PPh2)(η-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me)
• Authors of publication: Brown, Neil J.; Collison, David; Edge, Ruth; Fitzgerald, Emma C.; Helliwell, Madeleine; Howard, Judith A. K.; Lancashire, Hannah N.; Low, Paul J.; McDouall, Joseph J. W.; Raftery, James; Smith, Charlene A.; Yufit, Dmitry S.; Whiteley, Mark W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1261
• a: 8.4986 ± 0.0013 Å
• b: 18.382 ± 0.003 Å
• c: 19.712 ± 0.003 Å
• α: 90°
• β: 95.361 ± 0.002°
• γ: 90°
• Cell volume: 3066 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0308
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No