Information card for entry 2022532

Structure parameters

• Chemical name: (6,6'-{[(Cyclohexane-1,2-diyl)bis(azanediyl)]bis(methylene)}bis(2,4-di-<i>tert</i>-butylphenolato))dioxidomolybdenum(VI) methanol disolvate
• Formula: C38 H64 Mo N2 O6
• Calculated formula: C38 H64 Mo N2 O6
• SMILES: [Mo]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[NH]3[C@H]3CCCC[C@@H]3[NH]2Cc2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)(=O)=O.OC.OC.[Mo]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[NH]3[C@@H]3CCCC[C@H]3[NH]2Cc2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)(=O)=O.OC.OC
• Title of publication: Crystal structures of two dioxomolybdenum complexes stabilized by salan ligands featuring phenyl and cyclohexyl backbones
• Authors of publication: Trieu-Tran, Tristhan; Martinez, Stephenie N.; Brannon, Jacob P.; Stieber, S. Chantal E.; John, Alex
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 18.4889 ± 0.0014 Å
• b: 10.9722 ± 0.0008 Å
• c: 19.1517 ± 0.0014 Å
• α: 90°
• β: 94.035 ± 0.002°
• γ: 90°
• Cell volume: 3875.6 ± 0.5 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105.32 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: 0.0311
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes