Information card for entry 2240416

Structure parameters

• Chemical name: Aquadioxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')molybdenum(VI)
• Formula: C9 H11 Mo N O5
• Calculated formula: C9 H11 Mo N O5
• SMILES: C1C[N]2=Cc3ccccc3O[Mo]2(O1)([OH2])(=O)=O
• Title of publication: Crystal structure of aquadioxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')molybdenum(VI)
• Authors of publication: Parimala, Sowmianarayanan; Selvam, Parasuraman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: m35 - m36
• a: 14.971 ± 0.0003 Å
• b: 6.7026 ± 0.0001 Å
• c: 10.8673 ± 0.0002 Å
• α: 90°
• β: 99.486 ± 0.001°
• γ: 90°
• Cell volume: 1075.56 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes