Information card for entry 7026425

Structure parameters

• Formula: C52 H64 Cl4 N8 O6 Pd2
• Calculated formula: C52 H52 Cl4 N8 O6 Pd2
• SMILES: c1[n]2c3c(cccc3)n1Cc1c(c(c(c(c1C)C)Cn1c[n](c3c1cccc3)[Pd]([n]1cn(c3ccccc13)Cc1c(c(c(c(c1C)C)Cn1c[n]([Pd]2(Cl)Cl)c2c1cccc2)C)C)(Cl)Cl)C)C.O.O.O.O.O.O
• Title of publication: Pd2L2 metallacycles as molecular containers for small molecules.
• Authors of publication: Zhang, Qian; He, Lisi; Liu, Jun-Min; Wang, Wei; Zhang, Jianyong; Su, Cheng-Yong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 46
• Pages of publication: 11171 - 11179
• a: 11.8379 ± 0.0011 Å
• b: 18.9967 ± 0.0019 Å
• c: 12.7049 ± 0.0011 Å
• α: 90°
• β: 109.101 ± 0.008°
• γ: 90°
• Cell volume: 2699.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No