Information card for entry 7059540

Structure parameters

• Chemical name: 2,2'-(carbonylbis(hydrazin-2-yl-1-ylidenemethylylidene))diphenolato)bis(imidazol)tetraoxo-di-molybdenum(vi)) acetonitrile solvate
• Formula: C23 H21 Mo2 N9 O7
• Calculated formula: C23 H21 Mo2 N9 O7
• SMILES: [Mo]12(OC3=N[N]4[Mo](Oc5ccccc5C=4)(=O)(=O)(N3[N]2=Cc2c(O1)cccc2)[n]1c[nH]cc1)(=O)(=O)[n]1c[nH]cc1.N#CC
• Title of publication: Discrete and polymeric ensembles based on dinuclear molybdenum(vi) building blocks with adaptive carbohydrazide ligands: from the design to catalytic epoxidation
• Authors of publication: Topić, Edi; Pisk, Jana; Agustin, Dominique; Jendrlin, Martin; Cvijanović, Danijela; Vrdoljak, Višnja; Rubčić, Mirta
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8085 - 8097
• a: 8.692 ± 0.0004 Å
• b: 26.743 ± 0.0008 Å
• c: 11.6059 ± 0.0004 Å
• α: 90°
• β: 96.219 ± 0.004°
• γ: 90°
• Cell volume: 2681.92 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No