Information card for entry 4344034

Structure parameters

• Formula: C49 H44 B F2 Fe N3 O4
• Calculated formula: C49 H44 B F2 Fe N3 O4
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)/C=C/c1n2c(c(c1C(=O)OCC)c1ccccc1)C=c1[n]([B]2(F)F)c(/C=C/c2ccc(N(C)C)cc2)c(c1c1ccccc1)C(=O)OCC
• 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: 11.2986 ± 0.0002 Å
• b: 11.5422 ± 0.0008 Å
• c: 36.2597 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 116.998 ± 0.008°
• Cell volume: 4213.3 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/n
• Hall space group symbol: -P 2n
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections: 0.1644
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No