Information card for entry 4329425

Structure parameters

• Formula: C35 H21 B Fe N6 O2
• Calculated formula: C35 H21 B Fe N6 O2
• SMILES: [Fe]12345678([c]9(C(=O)O[B]%10%11[n]%12c%13=Nc%14n%11c(N=c%11n%10c(=Nc%12c%10c%13cccc%10)c%10c%11cccc%10)c%10c%14cccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Photoinduced Charge Transfer in Short-Distance Ferrocenylsubphthalocyanine Dyads
• Authors of publication: Pavlo V. Solntsev; Katelynn L. Spurgin; Jared R. Sabin; Ahmed A. Heikal; Victor N. Nemykin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6537 - 6547
• a: 17.2645 ± 0.0008 Å
• b: 7.7863 ± 0.0002 Å
• c: 20.6276 ± 0.0014 Å
• α: 90°
• β: 95.019 ± 0.007°
• γ: 90°
• Cell volume: 2762.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No