Information card for entry 4067689

Structure parameters

• Formula: C42 H38 Mo P2
• Calculated formula: C42 H38 Mo P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Mo]2314567(C#Cc1ccc(cc1)C)[CH]1=[CH]4C2[CH]5=[CH]3[CH]6=[CH]17
• 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: 9.3678 ± 0.0007 Å
• b: 17.8334 ± 0.0014 Å
• c: 39.472 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6594.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1735
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No