Information card for entry 7016739

Structure parameters

• Formula: C17 H15 Mo N S2
• Calculated formula: C17 H15 Mo N S2
• SMILES: [Mo]123456789(SC=C(S1)c1cccnc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 10.732 ± 0.002 Å
• b: 16.083 ± 0.002 Å
• c: 8.66 ± 0.002 Å
• α: 90°
• β: 90.16 ± 0.02°
• γ: 90°
• Cell volume: 1494.7 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No