Information card for entry 1548364

Structure parameters

• Formula: C31 H21 N4 O3 Pd
• Calculated formula: C31 H21 N4 O3 Pd
• SMILES: [Pd]12([C@H](c3ccccc3)[C@@H](N3C(=O)c4c(C3=O)cccc4)C(=O)N2c2cccc3ccc[n]1c23)[n]1ccccc1.[Pd]12([C@@H](c3ccccc3)[C@H](N3C(=O)c4c(C3=O)cccc4)C(=O)N2c2cccc3ccc[n]1c23)[n]1ccccc1
• Title of publication: Stereoselective alkoxycarbonylation of unactivated C(sp3)-H bonds with alkyl chloroformates via Pd(II)/Pd(IV) catalysis
• Authors of publication: Gang Liao; Xue-Song Yin; Kai Chen; Qi Zhang; Shuo-Qing Zhang; Bing-Feng Shi
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 12901
• a: 9.7625 ± 0.0004 Å
• b: 10.5921 ± 0.0003 Å
• c: 14.2369 ± 0.0005 Å
• α: 76.453 ± 0.003°
• β: 73.12 ± 0.003°
• γ: 67.988 ± 0.003°
• Cell volume: 1292.94 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No