Information card for entry 4344033

Structure parameters

• Formula: C43 H37.5 B F2 Fe N3 O3
• Calculated formula: C43 H37.5 B F2 Fe N3 O3
• Title of publication: Tuning Electronic Structure, Redox, and Photophysical Properties in Asymmetric NIR-Absorbing Organometallic BODIPYs.
• Authors of publication: Zatsikha, Yuriy V.; Maligaspe, Eranda; Purchel, Anatolii A.; Didukh, Natalia O.; Wang, Yefeng; Kovtun, Yuriy P.; Blank, David A.; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 7915 - 7928
• a: 13.5752 ± 0.0002 Å
• b: 15.8246 ± 0.0002 Å
• c: 18.0956 ± 0.0012 Å
• α: 103.13 ± 0.007°
• β: 94.42 ± 0.007°
• γ: 91.117 ± 0.006°
• Cell volume: 3771.7 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1701
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections: 0.2496
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9457
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No