Information card for entry 7036108

Structure parameters

• Formula: C26 H32 B Cl F4 Fe N6 O5
• Calculated formula: C26 H32 B Cl F4 Fe N6 O5
• SMILES: [Fe]12345[n]6cc(ccc6C[N]61CC[N]2(CC[N]3(CC6)Cc1[n]4cc(C(=O)O)cc1)Cc1[n]5cccc1)C(=O)O.[Cl-].[B](F)(F)(F)[F-].O
• Title of publication: A pair of highly biotolerated diamagnetic and paramagnetic iron(ii) complexes displaying electroneutrality.
• Authors of publication: Wang, J.; Gondrand, C.; Touti, F.; Hasserodt, J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15391 - 15395
• a: 13.014 ± 0.001 Å
• b: 12.449 ± 0.001 Å
• c: 17.724 ± 0.002 Å
• α: 90°
• β: 96.55 ± 0.01°
• γ: 90°
• Cell volume: 2852.7 ± 0.5 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections: 0.168
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9847
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No