Information card for entry 1574093

Structure parameters

• Formula: C282 H204 N24 Pd6
• Calculated formula: C282 H204 N24 Pd6
• SMILES: c12c3cc(ccc3)c3cc[n](cc3)[Pd]34[n]5cccc(c5)c5ccc(C#Cc6ccc(c7ccc[n](c7)[Pd]78[n]9ccc(cc9)c9cccc(c%10ccc(cc%10)c%10cc([n](cc%10)[Pd]%10([n]%11cccc(c%11)c%11ccc(C#Cc%12ccc(c%13c[n](ccc%13)[Pd]%13([n]%14cccc(c%14)c%14ccc(C#Cc%15ccc(c%16c[n](ccc%16)[Pd]([n]%16cccc(c%16)c%16ccc(C#Cc%17ccc(c%18c[n]%10ccc%18)cc%17)cc%16)([n]%10ccc(cc%10)c%10cccc(c%16ccc(cc%16)c%16cc([n]7cc%16)C)c%10)[n]7c(C)cc(c%10ccc(c%16cc(ccc%16)c%16cc[n](cc%16)[Pd]([n]%16cccc(c%16)c%16ccc(C#Cc%17ccc(c%18c[n]8ccc%18)cc%17)cc%16)([n]8c(C)cc(c%16ccc(c%17cc(ccc%17)c%17cc[n]%13cc%17)cc%16)cc8)[n]8cccc(c8)c8ccc(C#Cc%13ccc(c%16ccc[n]3c%16)cc%13)cc8)cc%10)cc7)cc%15)cc%14)[n]3c(C)cc(c(cc1)cc2)cc3)cc%12)cc%11)[n]1ccc(cc1)c1cccc(c2ccc(cc2)c2cc([n]4cc2)C)c1)C)c9)cc6)cc5
• Title of publication: Configurational control of low-symmetry heteroleptic metal-organic cages with asymmetric ligands.
• Authors of publication: Yu, Hao; Guo, Ziteng; Tang, Jie; Han, Ningxu; Shi, Junjuan; Li, Meng; Zhang, Houyu; Wang, Ming
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 6114 - 6120
• a: 26.235 ± 0.0017 Å
• b: 26.235 ± 0.0017 Å
• c: 46.357 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27632 ± 3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3361
• Weighted residual factors for all reflections included in the refinement: 0.3594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.397
• Diffraction radiation wavelength: 0.6887 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No