Information card for entry 4114905

Structure parameters

• Common name: Ga-(NO2)2-corrole
• Formula: C47 H16 F15 Ga N9 Na O7
• Calculated formula: C47 H16 F15 Ga N9 Na O7
• SMILES: [Ga]123(n4c5C(=c6[n]1c(cc6N(=O)=O)c1n3c(C(=c3n2c(=C(c4cc5)c2c(F)c(F)c(F)c(F)c2F)cc3)c2c(F)c(F)c(F)c(F)c2F)c(N(=O)=O)c1)c1c(F)c(F)c(F)c(F)c1F)([n]1ccccc1)[n]1ccccc1.[Na]1ON(=[O]1)=O
• Title of publication: Selective Substitution of Corroles: Nitration, Hydroformylation, and Chlorosulfonation
• Authors of publication: Irena Saltsman; Atif Mahammed; Israel Goldberg; Elena Tkachenko; Mark Botoshansky; Zeev Gross
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7411 - 7420
• a: 17.908 ± 0.004 Å
• b: 12.516 ± 0.002 Å
• c: 25.133 ± 0.005 Å
• α: 90°
• β: 122.65 ± 0.002°
• γ: 90°
• Cell volume: 4743.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1579
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No