Information card for entry 4315643

Structure parameters

• Formula: C37 H48 Cl2 Fe N6 O5
• Calculated formula: C37 H48 Cl2 Fe N6 O5
• Title of publication: Synthesis, Characterization, and Theoretical Studies of Metal Complexes Derived from the Chiral Tripyridyldiamine Ligand Bn-CDPy3
• Authors of publication: Ahmed I. Abouelatta; Jason A. Sonk; Mirvat M. Hammoud; Danielle M. Zurcher; Joshua J. McKamie; H. Bernhard Schlegel; Jeremy J. Kodanko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5202 - 5211
• a: 9.4228 ± 0.0003 Å
• b: 15.1824 ± 0.0005 Å
• c: 15.2967 ± 0.0008 Å
• α: 114.517 ± 0.002°
• β: 97.436 ± 0.002°
• γ: 102.973 ± 0.002°
• Cell volume: 1878.1 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No