Information card for entry 4064680

Structure parameters

• Chemical name: Tp*(CO)~2~MoC-BCat
• Formula: C24 H26 B2 Mo N6 O4
• Calculated formula: C24 H26 B2 Mo N6 O4
• SMILES: [Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CB1Oc2c(O1)cccc2)(C#[O])C#[O]
• Title of publication: Borylcarbyne Complexes: [Mo(≡CBR2)(CO)2{HB(pzMe2)3}] (BR2= B(NMe2)2, BO2C6H4; pz = pyrazol-1-yl)
• Authors of publication: Hill, Anthony F.; Shang, Rong; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3237
• a: 14.8466 ± 0.0002 Å
• b: 10.5615 ± 0.0002 Å
• c: 16.8143 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2636.52 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No