Information card for entry 2006983

Structure parameters

• Formula: C9 H21 B9 Mo O2 S
• Calculated formula: C9 H21 B9 Mo O2 S
• SMILES: [Mo]123456([CH]789[CH]%10%111[BH]1%129[BH]9%138[B]827([S](C)C)[BH]274[BH]43%10[BH]3%11%12[BH]%101%13[BH]982[BH]743%10)(CO)(CO)[CH2][CH]5[CH2]6
• Title of publication: 3-(η^3^-Allyl)-3,3-dicarbonyl-4-(dimethyl sulfido)-3,1,2-molybdadicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Johansen, Kjeld; Rosair, Georgina M.; Weller, Andrew S.; Welch, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 214 - 217
• a: 6.9732 ± 0.0011 Å
• b: 25.252 ± 0.003 Å
• c: 9.678 ± 0.0011 Å
• α: 90°
• β: 93.386 ± 0.01°
• γ: 90°
• Cell volume: 1701.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1213
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1413
• Weighted residual factors for significantly intense reflections: 0.0895
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes