Information card for entry 4074141

Structure parameters

• Formula: C18 H25 B F3 Mo N9 O5 S
• Calculated formula: C18 H25 B F3 Mo N9 O5 S
• SMILES: [Mo]123([O](C3(C)C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([n]1cn(cc1)C)N=O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The Uncommon Reactivity of Dihapto-Coordinated Nitrile, Ketone, and Alkene Ligands When Bound to a Powerful π-Base
• Authors of publication: Lis, Jr., Edward C.; Delafuente, David A.; Lin, Yunqing; Mocella, Christopher J.; Todd, Michael A.; Liu, Weijun; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5051 - 5058
• a: 7.9609 ± 0.0004 Å
• b: 13.6846 ± 0.0007 Å
• c: 24.5781 ± 0.0013 Å
• α: 90°
• β: 93.831 ± 0.001°
• γ: 90°
• Cell volume: 2671.6 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No