Information card for entry 4078655

Structure parameters

• Chemical name: [Tp'(CO)~2~MoCBF~2~(OMe)]K.C~12~H~24~O~6~.C~6~H~6~
• Formula: C37 H55 B2 F2 K Mo N6 O9
• Calculated formula: C37 H55 B2 F2 K Mo N6 O9
• Title of publication: Boratocarbyne Complexes: Li[Mo{≡CB(OMe)3}(CO)2{HB(pzMe2)3}] and [K(18-crown-6)][Mo(≡CBF2OMe)(CO)2{HB(pzMe2)3}] (pz = pyrazol-1-yl)
• Authors of publication: Hill, Anthony F.; Shang, Rong
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 13
• Pages of publication: 4635
• a: 19.4593 ± 0.0003 Å
• b: 18.6396 ± 0.0002 Å
• c: 25.1695 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9129.3 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for all reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No