Information card for entry 7130249

Structure parameters

• Formula: C39 H53 N7 O6 Os
• Calculated formula: C39 H53 N7 O6 Os
• SMILES: [Os]1(Oc2c(c3oc4c([n]13)cccc4)cc(N(=O)=O)cc2)(Nc1ccc(O)cc1)(C#N)(C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC.OC
• Title of publication: Oxidative C-O bond cleavage of dihydroxybenzenes and conversion of coordinated cyanide to carbonyl by a luminescent Os(VI) cyanonitrido complex
• Authors of publication: Xiang, Jing; Zhu, Jiang; Zhou, Miaomiao; Liu, Lu-Lu; Wang, Li-Xin; Peng, Min; Hou, Bi-Shun; Yiu, Shek-Man; To, Wai-Pong; Che, Chi-Ming; LAU, Kai Chung; Lau, Tai-Chu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 33.5994 ± 0.0016 Å
• b: 12.6388 ± 0.0005 Å
• c: 26.005 ± 0.0012 Å
• α: 90°
• β: 126.456 ± 0.001°
• γ: 90°
• Cell volume: 8882.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No