Information card for entry 7709584

Structure parameters

• Formula: C138 H219 K3 Mg3 N12 O6
• Calculated formula: C138 H219 K3 Mg3 N12 O6
• SMILES: C1(=C(C)N(c2c(cccc2C(C)C)C(C)C)[Mg]2(N1c1c(cccc1C(C)C)C(C)C)NC(=C(CCC)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(CCC)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(CCC)C#[N]2)CCCC)CCCC)CCCC)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: 29.376 ± 0.008 Å
• b: 21.502 ± 0.006 Å
• c: 23.225 ± 0.007 Å
• α: 90°
• β: 95.674 ± 0.01°
• γ: 90°
• Cell volume: 14598 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.18 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: 0.061
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No