Information card for entry 4340188

Structure parameters

• Formula: C53 H73 Cl6 Ga N2 O3
• Calculated formula: C53 H73 Cl6 Ga N2 O3
• SMILES: [Ga]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.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 16.2891 ± 0.0008 Å
• b: 18.0037 ± 0.0009 Å
• c: 20.2754 ± 0.001 Å
• α: 90°
• β: 112.814 ± 0.002°
• γ: 90°
• Cell volume: 5480.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1509
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No