Information card for entry 4063923

Structure parameters

• Formula: C37 H42 B10 Mo P2
• Calculated formula: C37 H42 B10 Mo P2
• SMILES: [Mo]1234567([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#C[C]189%10[BH]%11%12%13[BH]%14%151[BH]1%168[BH]8%179[BH]9%10%11[BH]%10%11%17[CH]%17%18%19[BH]%12%14([BH]%151%17[BH]%168%10%18)[BH]%139%11%19)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]6[cH]71
• 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: 13.3792 ± 0.0003 Å
• b: 18.2803 ± 0.0004 Å
• c: 15.8979 ± 0.0003 Å
• α: 90°
• β: 109.278 ± 0.01°
• γ: 90°
• Cell volume: 3670.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No