Information card for entry 5000303

Structure parameters

• Formula: C12 H27 Mo N S3
• Calculated formula: C12 H27 Mo N S3
• SMILES: [Mo](SC(C)(C)C)(SC(C)(C)C)(SC(C)(C)C)#N
• Title of publication: Tristhiolatomolybdenum Nitrides, (RS)3Mo\τbN Where R =iPr and tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides
• Authors of publication: Malcolm H. Chisholm; Ernest R. Davidson; Maren Pink; Kristine B. Quinlan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3437 - 3443
• a: 20.9412 ± 0.0007 Å
• b: 20.7953 ± 0.0007 Å
• c: 17.6252 ± 0.0006 Å
• α: 90°
• β: 107.929 ± 0.001°
• γ: 90°
• Cell volume: 7302.7 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No