Information card for entry 7005617

Structure parameters

• Formula: C13 H14 N4 O
• Calculated formula: C13 H14 N4 O
• Title of publication: Synthesis, structural characterization and anion binding studies of palladium macrocycles with hydrogen-bonding ligands.
• Authors of publication: Diaz, Pilar; Tovilla, Jorge A.; Ballester, Pablo; Benet-Buchholz, Jordi; Vilar, Ramón
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3516 - 3525
• a: 16.291 ± 0.002 Å
• b: 16.3 ± 0.002 Å
• c: 9.1949 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2441.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No