Information card for entry 7033215

Structure parameters

• Formula: C39 H36 Mo N6 O3 S3
• Calculated formula: C39 H36 Mo N6 O3 S3
• SMILES: C1(=NN[Mo]23(S1)(NN=C(c1c(cccc1)O)S2)NN=C(c1c(cccc1)O)S3)c1c(cccc1)O.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 13.6005 ± 0.0005 Å
• b: 13.6005 ± 0.0005 Å
• c: 11.9425 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1913.09 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No