Information card for entry 7034435

Structure parameters

• Formula: C35 H25 B F2 Fe N2
• Calculated formula: C35 H25 B F2 Fe N2
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2n1ccc2)/C=C(\C#C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)c1ccc(cc1)c1ccccc1
• Title of publication: Meso enyne substituted BODIPYs: synthesis, structure and properties.
• Authors of publication: Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15803 - 15812
• a: 9.018 ± 0.0003 Å
• b: 9.785 ± 0.0004 Å
• c: 17.3902 ± 0.0007 Å
• α: 75.968 ± 0.004°
• β: 86.559 ± 0.003°
• γ: 70.319 ± 0.004°
• Cell volume: 1401.38 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No