Information card for entry 7223295

Structure parameters

• Formula: C17 H18 Mo N4 O5
• Calculated formula: C17 H18 Mo N4 O6
• SMILES: [Mo]12([OH2])(=O)(=O)Oc3c(cccc3)c3n[nH]c([n]23)c2c(O1)cccc2.O=CN(C)C
• Title of publication: Synthesis and diverse general oxidative cyclization catalysis of high-valent MoVIO2(HL) to ubiquitous heterocycles and their chiral analogues with high selectivity
• Authors of publication: Maiti, Dilip K.; Pramanik, Nabeyndu; Sarkar, Satinath; Roy, Dipanwita; Debnath, Sudipto; Ghosh, Sukla; Khamarui, Saikat
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.257 ± 0.0015 Å
• b: 9.983 ± 0.0016 Å
• c: 10.7891 ± 0.0017 Å
• α: 114.336 ± 0.002°
• β: 90.211 ± 0.002°
• γ: 91.61 ± 0.002°
• Cell volume: 908 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No