Information card for entry 4324182

Structure parameters

• Formula: C28 H24 Cl2 N12 Pd
• Calculated formula: C28 H24 Cl2 N12 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N)[n]1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N
• 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: 13.6163 ± 0.001 Å
• b: 10.9178 ± 0.0009 Å
• c: 18.8566 ± 0.0015 Å
• α: 90°
• β: 93.775 ± 0.003°
• γ: 90°
• Cell volume: 2797.1 ± 0.4 ų
• Cell temperature: 150 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: 0.0623
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No