Information card for entry 7704853

Structure parameters

• Formula: C25 H42 Co2 I N O S2
• Calculated formula: C25 H42 Co2 I N O S2
• SMILES: [Co]123456([O]=C([Co]789%10([c]%11([c]%10([c]8([c]7([c]9%11C)C)C)C)C)([S]5CC)[S]6CC)N)[c]5([c]1([c]3([c]4([c]25C)C)C)C)C.[I-]
• Title of publication: Facile C-N coupling of coordinated ammonia and labile carbonyl or acetonitrile promoted by a thiolate-bridged dicobalt reaction scaffold.
• Authors of publication: Li, Jianzhe; Yang, Dawei; Tong, Peng; Wang, Baomin; Qu, Jingping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 32
• Pages of publication: 11260 - 11267
• a: 8.5554 ± 0.0004 Å
• b: 11.8305 ± 0.0005 Å
• c: 14.1576 ± 0.0006 Å
• α: 75.297 ± 0.0014°
• β: 86.9868 ± 0.0014°
• γ: 88.2112 ± 0.0013°
• Cell volume: 1383.88 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No