Information card for entry 7062309

Structure parameters

• Formula: C51 H55 Mo3 N13 O16
• Calculated formula: C51 H56 Mo3 N13 O17
• SMILES: [Mo]12(=O)(=O)([N](N=C(c3cc(cc(c3)C3=N[N]4[Mo]([OH2])(=O)(=O)(O3)Oc3n(nc(c3C=4CC)C)c3ccccc3)C3=N[N]4[Mo]([O]=CN(C)C)(=O)(=O)(O3)Oc3n([nH+]c(c3C=4CC)C)c3ccccc3)O2)=C(c2c(O1)n(nc2C)c1ccccc1)CC)([OH2])=O.O
• Title of publication: Trinuclear dioxidomolybdenum(vi) complexes derived from benzene-1,3,5-tricarbohydrazide and study of the catalytic activity
• Authors of publication: Maurya, Mannar R.; Singh, Devesh; Avecilla, Fernando; Sharma, Akhilesh; Gupta, Puneet
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 13
• Pages of publication: 6114 - 6134
• a: 9.41 ± 0.005 Å
• b: 13.71 ± 0.006 Å
• c: 27.128 ± 0.012 Å
• α: 100.54 ± 0.015°
• β: 97.066 ± 0.016°
• γ: 100.449 ± 0.016°
• Cell volume: 3339 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No