Information card for entry 4344032

Structure parameters

• Formula: C40 H35 B F2 Fe N2 O4
• Calculated formula: C40 H35 B F2 Fe N2 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1c(c(c2n1[B](F)(F)[n]1c(=C2)c(c(c1C)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 18.72 ± 0.002 Å
• b: 48.938 ± 0.007 Å
• c: 8.0507 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7375.4 ± 1.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.2338
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections: 0.2705
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9932
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No