Information card for entry 4331277

Structure parameters

• Formula: C18 H28 D20 Mo2 N12 O20
• Calculated formula: C18 H28 D4 Mo2 N12 O20
• SMILES: [Mo]123(O[Mo]45(ON(C)c6nc(N7CCOCC7)nc([n]46)N(O5)C)(=O)([O]([2H])[2H])O3)(=O)([O]([2H])[2H])ON(c3nc(nc([n]23)N(O1)C)N1CCOCC1)C.O.O.O.O.O.O.O.O
• Title of publication: Molybdenum(VI) Coordination Chemistry of the N,N-Disubstituted Bis(hydroxylamido)-1,3,5-triazine Ligand, H2bihyat. Water-Assisted Activation of the MoVI=O Bond and Reversible Dimerization of cis-[MoVIO2(bihyat)] to [MoVI2O4(bihyat)2(H2O)2]
• Authors of publication: Marios Stylianou; Vladimiros A. Nikolakis; George I. Chilas; Tamas Jakusch; Tiverios Vaimakis; Tamas Kiss; Michael P. Sigalas; Anastasios D. Keramidas; Themistoklis A. Kabanos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13138 - 13147
• a: 12.6091 ± 0.0009 Å
• b: 15.1813 ± 0.0008 Å
• c: 18.9516 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3627.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1473
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No