Information card for entry 1516551

Structure parameters

• Formula: C31 H40 B2 F8 Fe N6 O5
• Calculated formula: C31 H32 B2 F8 Fe N6 O3
• SMILES: [Fe]1234([OH2])[n]5c(C(c6[n]2cccc6)(c2[n]3c(C(C)(c3[n]1cccc3)c1[n]4cccc1)cc(N(C)C)c2)C)cccc5.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O
• Title of publication: Spin crossover iron(ii) complexes as PARACEST MRI thermometers
• Authors of publication: Jeon, Ie-Rang; Park, Jesse G.; Haney, Chad R.; Harris, T. David
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2461
• a: 11.904 ± 0.007 Å
• b: 12.224 ± 0.007 Å
• c: 13.994 ± 0.008 Å
• α: 107.153 ± 0.001°
• β: 110.035 ± 0.001°
• γ: 103.564 ± 0.001°
• Cell volume: 1695.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No