Information card for entry 7112678

Structure parameters

• Formula: C22 H21 N S2 W
• Calculated formula: C22 H21 N S2 W
• SMILES: [W]123456789(SC(=C(S1)c1ccccc1)C(C#N)(C)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: A radical pathway to synthesise Mo and W dithiolene complexes.
• Authors of publication: Tan, Ai Ling; Blake, Alexander J.; Davies, E. Stephen; Wilson, Claire; Garner, C. David
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 953 - 954
• a: 11.6111 ± 0.0009 Å
• b: 11.7045 ± 0.0009 Å
• c: 14.583 ± 0.0012 Å
• α: 90°
• β: 95.084 ± 0.001°
• γ: 90°
• Cell volume: 1974.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0258
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No