Information card for entry 7706487

Structure parameters

• Formula: C30 H24 Br Cl2 F5 Fe N4
• Calculated formula: C30 H24 Br Cl2 F5 Fe N4
• SMILES: Br[Fe]123n4c5C=[N]3C(c3cc(C([N]2=Cc2[n]1c(=C(c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)(C)C)ccc3)(C)C.ClCCl
• Title of publication: Synthesis and complexes of a constrained-cavity Schiff-base dipyrrin macrocycle.
• Authors of publication: van Rees, Karlotta; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 1610 - 1613
• a: 9.6171 ± 0.0006 Å
• b: 12.2102 ± 0.0009 Å
• c: 13.8745 ± 0.001 Å
• α: 108.864 ± 0.006°
• β: 98.831 ± 0.006°
• γ: 90.523 ± 0.005°
• Cell volume: 1520.44 ± 0.19 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1248
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No