Information card for entry 7125042

Structure parameters

• Formula: C52 H42 B F2 Fe2 N3 O4
• Calculated formula: C52 H42 B F2 Fe2 N3 O4
• Title of publication: NIR absorbing diferrocene-containing meso-cyano-BODIPY with a UV-Vis-NIR spectrum remarkably close to that of magnesium tetracyanotetraferrocenyltetraazaporphyrin.
• Authors of publication: Didukh, Natalia O.; Zatsikha, Yuriy V.; Rohde, Gregory T.; Blesener, Tanner S.; Yakubovskyi, Viktor P.; Kovtun, Yuriy P.; Nemykin, Victor N.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 77
• Pages of publication: 11563 - 11566
• a: 12.567 ± 0.0005 Å
• b: 13.2195 ± 0.0005 Å
• c: 14.1831 ± 0.001 Å
• α: 114.172 ± 0.008°
• β: 93.299 ± 0.007°
• γ: 97.933 ± 0.007°
• Cell volume: 2112 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No