Information card for entry 4318427

Structure parameters

• Formula: C29 H39 Fe N7 O5.5
• Calculated formula: C29.001 H39.004 Fe N7 O5.501
• Title of publication: The Effect of Ligand Charge on the Coordination Geometry of an Fe(III) Ion: Five- and Six-Coordinate Fe(III) Complexes of Tris(2-benzimidazolylmethyl)amine
• Authors of publication: Dohyun Moon; Myoung Soo Lah; Rico E. Del Sesto; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4708 - 4714
• a: 12.1896 ± 0.0005 Å
• b: 12.5237 ± 0.0005 Å
• c: 12.9989 ± 0.0005 Å
• α: 99.328 ± 0.001°
• β: 109.334 ± 0.001°
• γ: 118.218 ± 0.001°
• Cell volume: 1523.99 ± 0.11 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No