Information card for entry 4329427

Structure parameters

• Formula: C35 H23 B Fe N6 O
• Calculated formula: C35 H23 B Fe N6 O
• SMILES: c12c3c(c4n1[B]1(n5c(c6c(c5=Nc5c7c(c([n]15)=N2)cccc7)cccc6)=N4)OC[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)cccc3
• 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: 28.61 ± 0.005 Å
• b: 11.197 ± 0.005 Å
• c: 18.146 ± 0.005 Å
• α: 90°
• β: 114.658 ± 0.005°
• γ: 90°
• Cell volume: 5283 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No