Information card for entry 4324184

Structure parameters

• Formula: C8 H8 Cl2 N6 Pd
• Calculated formula: C8 H8 Cl2 N6 Pd
• SMILES: [Pd]1([n]2c(c3[n]1c(N)nc(N)n3)cccc2)(Cl)Cl
• Title of publication: Using Pyridinyl-Substituted Diaminotriazines to Bind Pd(II) and Create Metallotectons for Engineering Hydrogen-Bonded Crystals
• Authors of publication: Adam Duong; Thierry Maris; James D. Wuest
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5605 - 5618
• a: 7.9908 ± 0.0003 Å
• b: 9.15 ± 0.0004 Å
• c: 15.445 ± 0.0006 Å
• α: 90°
• β: 98.586 ± 0.002°
• γ: 90°
• Cell volume: 1116.62 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No