Information card for entry 7041516

Structure parameters

• Formula: C28 H20 B2 F4 Fe N4
• Calculated formula: C28 H20 B2 F4 Fe N4
• SMILES: [Fe]12345678([c]9(C%10=c%11[n]([B](F)(F)n%12c%10ccc%12)ccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7(C2=c3[n]([B](F)(F)n4c2ccc4)ccc3)[cH]81
• Title of publication: Second-order nonlinear polarizability of ferrocene-BODIPY donor-acceptor adducts. Quantifying charge redistribution in the excited state.
• Authors of publication: Kaur, Navdeep; Van Steerteghem, Nick; Singla, Priya; Kaur, Paramjit; Clays, Koen; Singh, Kamaljit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1124 - 1133
• a: 11.0604 ± 0.0007 Å
• b: 11.0621 ± 0.0008 Å
• c: 11.2138 ± 0.0009 Å
• α: 65.087 ± 0.008°
• β: 86.182 ± 0.006°
• γ: 69.916 ± 0.006°
• Cell volume: 1163.77 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No