Information card for entry 7016737

Structure parameters

• Formula: C18 H16 Mo S2
• Calculated formula: C18 H16 Mo S2
• SMILES: [Mo]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]5[cH]6[cH]7[cH]81)SC=C(S9)c1ccccc1
• Title of publication: Synthesis, structure and redox properties of bis(cyclopentadienyl)dithiolene complexes of molybdenum and tungsten.
• Authors of publication: Whalley, Alexandra L.; Blake, Alexander J.; Collison, David; Davies, E. Stephen; Disley, Helen J.; Helliwell, Madeleine; Mabbs, Frank E.; McMaster, Jonathan; Wilson, Claire; Garner, C. David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10457 - 10472
• a: 8.8648 ± 0.0008 Å
• b: 15.593 ± 0.001 Å
• c: 10.801 ± 0.001 Å
• α: 90°
• β: 90.99 ± 0.002°
• γ: 90°
• Cell volume: 1492.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No