Information card for entry 4311147

Structure parameters

• Formula: C14 H23 Cl Fe N5 O4
• Calculated formula: C14 H23 Cl Fe N5 O4
• SMILES: [Fe]1234(Cl)([OH2])[n]5c6cccc5C(=O)N4CC[NH]3CC[NH]2CCN1C6=O.CO
• 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: 11.5958 ± 0.0013 Å
• b: 11.4695 ± 0.0013 Å
• c: 14.5979 ± 0.0016 Å
• α: 90°
• β: 108.303 ± 0.002°
• γ: 90°
• Cell volume: 1843.3 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No