Information card for entry 1516983

Structure parameters

• Formula: C17 H22 Mo N2 O3 S3
• Calculated formula: C17 H22 Mo N2 O3 S3
• SMILES: [Mo]12([S]3CC[N]1(CCSCCSCC3)Cc1[n]2cccc1)(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: 19.1121 ± 0.0008 Å
• b: 8.2591 ± 0.0003 Å
• c: 12.8459 ± 0.0005 Å
• α: 90°
• β: 104.63 ± 0.003°
• γ: 90°
• Cell volume: 1961.96 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No