Information card for entry 7056136

Structure parameters

• Formula: C23 H23 Mo N5 O4
• Calculated formula: C23 H23 Mo N5 O4
• 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
• a: 28.2944 ± 0.001 Å
• b: 7.8023 ± 0.0003 Å
• c: 21.3607 ± 0.0007 Å
• α: 90°
• β: 100.514 ± 0.003°
• γ: 90°
• Cell volume: 4636.4 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No