Information card for entry 4344035

Structure parameters

• Formula: C51 H43 B F2 Fe2 N2 O4
• Calculated formula: C51 H43 B F2 Fe2 N2 O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C=C/c1n2c(c(c1C(=O)OCC)c1ccccc1)C=c1[n]([B]2(F)F)c(c(c1c1ccccc1)C(=O)OCC)/C=C/[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 11.4501 ± 0.0003 Å
• b: 12.3332 ± 0.0003 Å
• c: 16.101 ± 0.0011 Å
• α: 110.795 ± 0.008°
• β: 94.81 ± 0.007°
• γ: 94.587 ± 0.007°
• Cell volume: 2103.4 ± 0.2 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: 0.0616
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9345
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No