Information card for entry 7040667

Structure parameters

• Formula: C66 H78 Cl6 N6 O18 Pd3
• Calculated formula: C60 H54 Cl6 N6 O12 Pd3
• SMILES: c1cccc2CCOC(=O)c3cc4C(=O)OCCc5cccc[n]5[Pd]([n]5ccccc5CCOC(=O)c5cc(C(=O)OCCc6[n](cccc6)[Pd]([n]12)(Cl)Cl)cc(C(=O)OCCc1[n](cccc1)[Pd]([n]1ccccc1CCOC(=O)c(c3)c4)(Cl)Cl)c5)(Cl)Cl
• Title of publication: Recyclable scavengers for photo-cyclopropanation via an in situ crystallization process.
• Authors of publication: Lee, Haeri; Choi, Eunkyung; Noh, Tae Hwan; Jung, Ok-Sang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18476 - 18483
• a: 24.9266 ± 0.0019 Å
• b: 24.9266 ± 0.0019 Å
• c: 19.706 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10603.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No