Information card for entry 1507408

Structure parameters

• Formula: C54 H76 Cl4 N4 Pd2
• Calculated formula: C54 H76 Cl4 N4 Pd2
• SMILES: [Pd]1([Cl][Pd](Cl)([Cl]1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)=C1N(CCN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Borylation of aryldiazonium ions with N-heterocyclic carbene-palladium catalysts formed without added base.
• Authors of publication: Ma, Yudao; Song, Chun; Jiang, Wei; Xue, Guoping; Cannon, John F.; Wang, Xiaomei; Andrus, Merritt B.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 4635 - 4638
• a: 15.94 ± 0.0018 Å
• b: 15.94 ± 0.0018 Å
• c: 26.756 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6798.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No