Information card for entry 4314295

Structure parameters

• Formula: C46 Br Co F28 N5
• Calculated formula: C46 Br Co F28 N5
• SMILES: [Co]123(Br)([N]#CC)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5F)F)c1c(c(c(c(c1F)F)F)F)F)c(c2F)F)c1c(c(c(c(c1F)F)F)F)F)c(c3F)F)c1c(c(c(c(c1F)F)F)F)F)c(c6F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Slow Electron Transfer Rates for Fluorinated Cobalt Porphyrins: Electronic and Conformational Factors Modulating Metalloporphyrin ET
• Authors of publication: Haoran Sun; Valeriy V. Smirnov; Stephen G. DiMagno
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6032 - 6040
• a: 26.52 ± 0.004 Å
• b: 13.3262 ± 0.001 Å
• c: 29.855 ± 0.003 Å
• α: 90°
• β: 115.849 ± 0.007°
• γ: 90°
• Cell volume: 9495.4 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1518
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No