Information card for entry 4063924

Structure parameters

• Formula: C76 H80 B10 Cl8 Mo2 P4
• Calculated formula: C76 H80 B10 Cl8 Mo2 P4
• Title of publication: Molybdenum Complexes ofC,C-Bis(ethynyl)carboranes: Design, Synthesis, and Study of a Weakly Coupled Mixed-Valence Compound
• Authors of publication: Brown, Neil J.; Lancashire, Hannah N.; Fox, Mark A.; Collison, David; Edge, Ruth; Yufit, Dmitry S.; Howard, Judith A. K.; Whiteley, Mark W.; Low, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 884
• a: 8.5751 ± 0.0003 Å
• b: 38.3827 ± 0.0015 Å
• c: 12.0345 ± 0.0005 Å
• α: 90°
• β: 99.118 ± 0.01°
• γ: 90°
• Cell volume: 3910.9 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No