Information card for entry 4329552

Structure parameters

• Formula: C58.81 H42.81 Cl2.44 Co N6 O4 P
• Calculated formula: C58 H42 Co N6 O4 P
• SMILES: [Co]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)n4c5c(N(=O)=O)c(N(=O)=O)c4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(c1n3c5cc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: β-Nitro-5,10,15-tritolylcorroles
• Authors of publication: Manuela Stefanelli; Giuseppe Pomarico; Luca Tortora; Sara Nardis; Frank R. Fronczek; Gregory T. McCandless; Kevin M. Smith; Machima Manowong; Yuanyuan Fang; Ping Chen; Karl M. Kadish; Angela Rosa; Giampaolo Ricciardi; Roberto Paolesse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6928 - 6942
• a: 37.19 ± 0.003 Å
• b: 37.996 ± 0.006 Å
• c: 13.8041 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19506 ± 4 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No