Information card for entry 7219593

Structure parameters

• Chemical name: ADG-PC-Phsophine complex
• Formula: C45 H40 Cl4 N3 P Pd
• Calculated formula: C45 H40 Cl4 N3 P Pd
• SMILES: c1(c(c2ccccc2)[n+](C)nn1Cc1c2ccc(c1)CCc1ccc(CC2)cc1)[Pd](Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 14.7017 ± 0.0006 Å
• b: 15.3648 ± 0.0006 Å
• c: 19.1929 ± 0.0008 Å
• α: 90°
• β: 103.828 ± 0.002°
• γ: 90°
• Cell volume: 4209.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No