Information card for entry 4340187

Structure parameters

• Formula: C51 H71 Fe N2 O3
• Calculated formula: C51 H71 Fe N2 O3
• SMILES: [Fe]1234Oc5c(cc(cc5C[NH]1c1ccccc1[N]2(Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand.
• Authors of publication: Lanznaster, Mauricio; Hratchian, Hrant P.; Heeg, Mary Jane; Hryhorczuk, Lew M.; McGarvey, Bruce R.; Schlegel, H. Bernhard; Verani, Claudio N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 955 - 957
• a: 15.1273 ± 0.0003 Å
• b: 15.7187 ± 0.0003 Å
• c: 21.6951 ± 0.0004 Å
• α: 73.962 ± 0.001°
• β: 83.628 ± 0.001°
• γ: 75.346 ± 0.001°
• Cell volume: 4791.95 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0758
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.624
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No