Information card for entry 4324185

Structure parameters

• Formula: C32 H50 B2 F8 N24 O9 Pd
• Calculated formula: C32 H50 B2 F8 N24 O9 Pd
• SMILES: [Pd]([n]1ccc(cc1)c1nc(nc(n1)N)N)([n]1ccc(cc1)c1nc(nc(n1)N)N)([n]1ccc(cc1)c1nc(nc(n1)N)N)[n]1ccc(cc1)c1nc(nc(n1)N)N.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O.O.O.O.O.O.O.O
• 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: 15.2752 ± 0.0003 Å
• b: 18.5707 ± 0.0004 Å
• c: 17.5545 ± 0.0004 Å
• α: 90°
• β: 98.68 ± 0.001°
• γ: 90°
• Cell volume: 4922.67 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No