Information card for entry 7106964

Structure parameters

• Formula: C51 H46 Cl2 N4 O3 P2 Pd2
• Calculated formula: C51 H46 Cl2 N4 O3 P2 Pd2
• SMILES: [Pd]1([Cl][Pd]2([P](c3ccccc3)(c3ccccc3)c3ccccc3)[N](=Nc3c2cc(N(C)C)cc3)c2c1cc(N(=O)=O)cc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.CCO.O
• Title of publication: New insight into solid-state molecular dynamics: mechanochemical synthesis of azobenzene/triphenylphosphine palladacycles
• Authors of publication: Dominik Cincic; Marina Juribasic; Darko Babic; Kresimir Molcanov; Primoz Sket; Janez Plavec; Manda Curic
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11543
• a: 10.0943 ± 0.0003 Å
• b: 20.0688 ± 0.0007 Å
• c: 25.3224 ± 0.0006 Å
• α: 110.178 ± 0.003°
• β: 90.883 ± 0.002°
• γ: 90.024 ± 0.003°
• Cell volume: 4814.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No