Information card for entry 7005618

Structure parameters

• Formula: C13 H16 N4 O2
• Calculated formula: C13 H16 N4 O2
• SMILES: C(=O)(NCc1ccncc1)NCc1ccncc1.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: 10.5821 ± 0.0018 Å
• b: 13.149 ± 0.003 Å
• c: 4.5942 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 639.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No