Information card for entry 7219595

Structure parameters

• Formula: C28 H28 Cl2 N4 Pd
• Calculated formula: C28 H28 Cl2 N4 Pd
• SMILES: c1(c([n+](Cc2cc3ccc2CCc2ccc(CC3)cc2)nn1C)[Pd](Cl)(Cl)[N]#CC)c1ccccc1
• Title of publication: Catalytic asymmetric hydrogenation using [2.2]paracyclophane based chiral 1,2,3-triazol-5-ylidene-Pd complex under ambient conditions and 1 atmosphere of H2
• Authors of publication: Sankararaman, Sethuraman; V, Ramkumar; Dasgupta, Ayan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.6305 ± 0.0002 Å
• b: 15.1575 ± 0.0003 Å
• c: 22.3524 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2585.26 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0194
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No