Information card for entry 7714242

Structure parameters

• Formula: C68 H68 B2 Co N6
• Calculated formula: C68 H68 B2 Co N6
• SMILES: [Co]123([n]4ccccc4C[N]3(CC[N]1(Cc1[n]2cccc1)C)C)([N]#CC)[N]#CC.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mechanistic Insights of Nitric Oxide Oxygenation (NOO) Reactions of {CrNO}5 & {CoNO}8
• Authors of publication: C S, Akshaya Keerthi; Das, Sandip; kulbir, Kulbir; Bhardwaj, Prabhakar; Sk, Md Palashuddin; Kumar, Pankaj
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 24.9696 ± 0.0016 Å
• b: 37.384 ± 0.003 Å
• c: 18.0414 ± 0.0011 Å
• α: 90°
• β: 133.598 ± 0.002°
• γ: 90°
• Cell volume: 12196.2 ± 1.5 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No