Information card for entry 4083983

Structure parameters

• Formula: C20 H25 B F3 Mo N9 O4 S
• Calculated formula: C20 H25 B F3 Mo N9 O4 S
• SMILES: [Mo]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)([n]1ccn(c1)C)(N=O)C1CCC[CH]4=[CH]31.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Coordination Chemistry and Properties of Unusually π-Basic Molybdenum Fragments
• Authors of publication: Mocella, Christopher J.; Delafuente, David A.; Keane, Joseph M.; Warner, Gretchen R.; Friedman, Lee A.; Sabat, Michal; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 16
• Pages of publication: 3772
• a: 19.2002 ± 0.0011 Å
• b: 12.8053 ± 0.0007 Å
• c: 23.2887 ± 0.0013 Å
• α: 90°
• β: 110.996 ± 0.001°
• γ: 90°
• Cell volume: 5345.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1046
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No