Information card for entry 2004381

Structure parameters

• Chemical name: Dicarbonyl(1,10-phenantroline)[syn-(1,2,3-η)-2-butenyl]molybdenum Trifluoroacetate
• Formula: C20 H15 F3 Mo N2 O4
• Calculated formula: C20 H15 F3 Mo N2 O4
• SMILES: [Mo]123(C#[O])(C#[O])([CH2]=[CH]1C2C)([n]1cccc2ccc4ccc[n]3c4c12)OC(=O)C(F)(F)F
• Title of publication: (η^3^-Allyl)dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum, (I), and [<i>syn</i>(1,2,3-η)-2-Butenyl]dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum, (II)
• Authors of publication: Eriksson, L.; Sjögren, M. P. T.; Åkermark, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 77 - 80
• a: 20.191 ± 0.009 Å
• b: 7.009 ± 0.003 Å
• c: 28.944 ± 0.017 Å
• α: 90°
• β: 109.4 ± 0.02°
• γ: 90°
• Cell volume: 3864 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: A 1 2/n 1
• Hall space group symbol: -A 2yab
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.0791
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.191
• Diffraction radiation wavelength: 0.7106 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No