Information card for entry 4107418

Structure parameters

• Common name: (TPP)GaOTf
• Formula: C52 H36 F3 Ga N4 O3 S
• Calculated formula: C52 H36 F3 Ga N4 O3 S
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Ga]([n]34)(n56)([n]78)OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Hydrogen Peroxide: A Poor Ligand to Gallium Tetraphenylporphyrin
• Authors of publication: Antonio G. DiPasquale; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1812 - 1813
• a: 10.5501 ± 0.0004 Å
• b: 32.0848 ± 0.0016 Å
• c: 12.7865 ± 0.0006 Å
• α: 90°
• β: 104.112 ± 0.004°
• γ: 90°
• Cell volume: 4197.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.2125
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No