Information card for entry 4074142

Structure parameters

• Formula: C22 H26 B Br Mo N10 O
• Calculated formula: C22 H26 B Br Mo N10 O
• SMILES: [Mo]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([N](=C3C)Cc1ccccc1)N=O.[Br-]
• 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: 10.0685 ± 0.0006 Å
• b: 7.6424 ± 0.0005 Å
• c: 17.0127 ± 0.001 Å
• α: 90°
• β: 99.351 ± 0.001°
• γ: 90°
• Cell volume: 1291.69 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No