Information card for entry 1565968

Structure parameters

• Formula: C16 H22 Cl Cr F6 N5 O P
• Calculated formula: C16 H22 Cl Cr F6 N5 O P
• SMILES: [Cr]123(Cl)([n]4ccccc4C[N]1(CC[N]2(C)Cc1[n]3cccc1)C)N=O.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Why Intermolecular Nitric Oxide (NO) Transfer? Exploring the Factors and Mechanistic Aspects of NO Transfer Reaction
• Authors of publication: Das, Sandip; kulbir, Kulbir; Ray, Soumyadip; Devi, Tarali; Ghosh, Somnath; Harmalkar, Sarvesh S.; Dhuri, Sunder Narayan; Mondal, Padmabati; Kumar, Pankaj
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.2977 ± 0.0004 Å
• b: 18.09 ± 0.0008 Å
• c: 12.934 ± 0.0006 Å
• α: 90°
• β: 96.379 ± 0.002°
• γ: 90°
• Cell volume: 2161.97 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.1302
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No