Information card for entry 1566272

Structure parameters

• Formula: C36 H58 Cl2 Cu N12
• Calculated formula: C36 H58 Cl2 Cu N12
• SMILES: c1[n](ccn1C(C)C)[Cu]([n]1cn(cc1)C(C)C)([n]1cn(cc1)C(C)C)[n]1cn(cc1)C(C)C.n1cn(cc1)C(C)C.[Cl-].n1cn(cc1)C(C)C.[Cl-]
• Title of publication: Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for One-Pot Sulfide Oxidation and C–H Activation
• Authors of publication: Huang, Xianqiang; Cui, Yanan; Liu, Gang; Wang, Haitao; Ren, Junyu; Zhang, Yalin; Shen, Guodong; Lv, Lingling; Wang, Huai-Wei; Chen, Yi-Fa
• Journal of publication: Energy & Fuels
• Year of publication: 2022
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 1665 - 1675
• a: 8.149 ± 0.0008 Å
• b: 17.0301 ± 0.0015 Å
• c: 16.8649 ± 0.0014 Å
• α: 90°
• β: 101.629 ± 0.003°
• γ: 90°
• Cell volume: 2292.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.112
• 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: No
• Has Fobs: No