Information card for entry 4311148

Structure parameters

• Formula: C13 H19 N5 O2
• Calculated formula: C13 H19 N5 O2
• SMILES: O=C1NCCNCCNCCNC(=O)c2nc1ccc2
• Title of publication: A New High-Spin Iron(III) Complex with a Pentadentate Macrocyclic Amidopyridine Ligand: A Change from Slow Single-Ion Paramagnetic Relaxation to Long-Range Antiferromagnetic Order in a Hydrogen-Bonded Network
• Authors of publication: Ivan V. Korendovych; Richard J. Staples; William M. Reiff; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3930 - 3941
• a: 13.9346 ± 0.0018 Å
• b: 11.3632 ± 0.0014 Å
• c: 17.801 ± 0.002 Å
• α: 90°
• β: 95.632 ± 0.003°
• γ: 90°
• Cell volume: 2805 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No