Information card for entry 7715086

Structure parameters

• Formula: C22.5 H37.25 Br1.5 Cl0.5 Fe N4.75 O3
• Calculated formula: C19 H32 Br1.502 Cl0.498 Fe N3 O3
• Title of publication: Macrocyclic complexes of Fe(III) with mixed hydroxypropyl and phenolate or amide pendants as T₁ MRI probes.
• Authors of publication: Kras, Elizabeth A.; Cineus, Roy; Crawley, Matthew R.; Morrow, Janet R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4154 - 4164
• a: 12.8951 ± 0.0005 Å
• b: 6.9779 ± 0.0002 Å
• c: 15.6193 ± 0.0006 Å
• α: 90°
• β: 97.804 ± 0.004°
• γ: 90°
• Cell volume: 1392.42 ± 0.09 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No