Information card for entry 7017431

Structure parameters

• Formula: C28 H24 Br N3 Pd
• Calculated formula: C28 H24 Br N3 Pd
• SMILES: [Pd]12(Br)[n]3c(cccc3c3ccccc3C(C2)(C)C)c2[n]1c1c(n2c2ccccc2)cccc1
• Title of publication: New seven membered palladacycles: C-Br bond activation of 2-bromo-pyridine derivative by Pd(II).
• Authors of publication: Nicasio-Collazo, Juan; Alvarez, Eleuterio; Alvarado-Monzón, José C; Andreu-de-Riquer, Gabriel; Jimenez-Halla, J Oscar C; De León-Rodríguez, Luis M; Merino, Gabriel; Morales, Ubaldo; Serrano, Oracio; López, Jorge A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 46
• Pages of publication: 12450 - 12453
• a: 13.3675 ± 0.0007 Å
• b: 8.504 ± 0.0004 Å
• c: 21.0854 ± 0.0011 Å
• α: 90°
• β: 90.387 ± 0.002°
• γ: 90°
• Cell volume: 2396.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No