Information card for entry 7056133

Structure parameters

• Formula: C23 H22 Mo N4 O4
• Calculated formula: C23 H22 Mo N4 O4
• SMILES: c1(c(cccc1)N)C1=N[N]2=C(C=C(c3ccccc3)O[Mo]2([n]2cc(C)ccc2)(O1)(=O)=O)C
• Title of publication: New polymeric, dimeric and mononuclear dioxidomolybdenum(vi) complexes with an ONO donor ligand: crystal structures, DFT calculations, catalytic performance and protein binding study of the ligand
• Authors of publication: Biswal, Debanjana; Pramanik, Nikhil Ranjan; Chakrabarti, Syamal; Drew, Michael G. B.; Sarkar, Bithika; Maurya, Mannar R.; Mukherjee, Sanjib K.; Chowdhury, Pramit
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 4116 - 4137
• a: 10.252 ± 0.006 Å
• b: 15.389 ± 0.008 Å
• c: 14.046 ± 0.008 Å
• α: 90°
• β: 100.56 ± 0.009°
• γ: 90°
• Cell volume: 2178 ± 2 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: 0.1172
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No