Information card for entry 1516984

Structure parameters

• Formula: C13 H21 Mo N O3 S3
• Calculated formula: C13 H21 Mo N O3 S3
• SMILES: [Mo]12([S]3CC[S]1CC[S]2CCCNCCC3)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and characterization of tricarbonyl-molybdenum complexes bearing monoaza-trithia-macrocyclic ligands
• Authors of publication: Takahiko Ogawa; Koji Koike; Jun Matsumoto; Yuji Kajita; Hideki Masuda
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 401
• Pages of publication: 101 - 106
• a: 29.541 ± 0.004 Å
• b: 8.9741 ± 0.0011 Å
• c: 12.7826 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3388.7 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No