Information card for entry 7709582

Structure parameters

• Formula: C132 H207 K3 Mg3 N12 O6
• Calculated formula: C132 H207 K3 Mg3 N12 O6
• SMILES: C1(=C(C)N(c2c(cccc2C(C)C)C(C)C)[Mg]2([N]1c1c(cccc1C(C)C)C(C)C)NC(=C(CC)C#[N][Mg]1(N(C(=C(C)[N]1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)NC(=C(CC)C#[N][Mg]1(N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)NC(=C(CC)C#[N]2)CCC)CCC)CCC)C.C1CCC[O]1[K][O]1CCCC1.C1CCC[O]1[K][O]1CCCC1.C1CCC[O]1[K][O]1CCCC1
• Title of publication: Assembly of metallo-macrocycles through reductive C–C coupling of alkylnitriles by an Mg–Mg-bonded compound
• Authors of publication: Xue, Yujie; Wang, Jijiang; Shi, Yalei; Xu, Wenhua; Zhao, Yanxia; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 29.6 ± 0.015 Å
• b: 21.925 ± 0.011 Å
• c: 22.45 ± 0.011 Å
• α: 90°
• β: 94.34 ± 0.017°
• γ: 90°
• Cell volume: 14528 ± 13 ų
• Cell temperature: 196 ± 2 K
• Ambient diffraction temperature: 195.99 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2141
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No