Information card for entry 7121056

Structure parameters

• Formula: C52 H54 Cl2 N8 O8 P2 Pd
• Calculated formula: C52 H54 Cl2 N8 O8 P2 Pd
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1cc(C(=O)N[C@H](C(=O)N)C)cc(c1)C(=O)N[C@H](C(=O)N)C)(Cl)([P](c1cc(C(=O)N[C@@H](C)C(=O)N)cc(C(=O)N[C@H](C(=O)N)C)c1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Controlling orthogonal self-assembly through cis-trans isomerization of a non-covalent palladium complex dimer.
• Authors of publication: Kokan, Zoran; Kovačević, Borislav; Štefanić, Zoran; Tzvetkova, Pavleta; Kirin, Srećko I
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 2094 - 2097
• a: 18.7533 ± 0.0011 Å
• b: 21.7745 ± 0.0011 Å
• c: 29.714 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12133.5 ± 1.2 ų
• Cell temperature: 99.98 ± 0.19 K
• Ambient diffraction temperature: 99.98 ± 0.19 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No