Information card for entry 1557106

Structure parameters

• Formula: C123 H119 B4 F16 N17 O9 Pd2
• Calculated formula: C96 H56 N8 Pd2
• SMILES: c1cc2c3cccc2c[n]1[Pd]12[n]4ccc5c(cccc5c4)C#Cc4cc(ccc4)C#Cc4c[n](ccc4)[Pd]([n]4cc(C#Cc5cc(C#C3)ccc5)ccc4)([n]3ccc4c(cccc4c3)C#Cc3cc(ccc3)C#Cc3c[n]1ccc3)[n]1ccc3c(cccc3c1)C#Cc1cc(ccc1)C#Cc1c[n]2ccc1
• Title of publication: Conformational control of Pd2L4 assemblies with unsymmetrical ligands
• Authors of publication: Lewis, James E. M.; Tarzia, Andrew; White, Andrew J. P.; Jelfs, Kim E.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 677 - 683
• a: 23.2193 ± 0.0009 Å
• b: 15.8896 ± 0.0005 Å
• c: 38.7298 ± 0.0015 Å
• α: 90°
• β: 112.281 ± 0.005°
• γ: 90°
• Cell volume: 13222.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2702
• Weighted residual factors for all reflections included in the refinement: 0.2743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No