Information card for entry 7033216

Structure parameters

• Formula: C27 H27 Mo N6 O4 S3
• Calculated formula: C27 H27 Mo N6 O4 S3
• SMILES: [Mo]123([S]=C(N=N1)c1ccccc1O)([S]=C(N=N2)c1ccccc1O)SC(=N[N]3=C(C)C)c1ccccc1O.C(=O)(C)C
• Title of publication: Thiohydrazide complexes of molybdenum and their relevance to reduction of dinitrogen to ammonia.
• Authors of publication: Sengupta, Dolan; Gangopadhyay, Snigdha; Drew, Michael G. B.; Gangopadhyay, Pijush Kanti
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1323 - 1331
• a: 7.7621 ± 0.0003 Å
• b: 31.6938 ± 0.0014 Å
• c: 12.2898 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3023.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No