Information card for entry 4313315

Structure parameters

• Formula: C102 H132 Fe2 N6 O6
• Calculated formula: C102 H132 Fe2 N6 O6
• SMILES: [Fe]12345Oc6c(cc(cc6N5c5cc(N6[Fe]78(Oc9c6cc(cc9C(C)(C)C)C(C)(C)C)(N(c6c(O7)c(C(C)(C)C)cc(c6)C(C)(C)C)c6cc(N4c4cc(cc(C(C)(C)C)c4O1)C(C)(C)C)ccc6)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1N8c1cc(N3c3cc(C(C)(C)C)cc(c3O2)C(C)(C)C)ccc1)ccc5)C(C)(C)C)C(C)(C)C
• Title of publication: Bonding Coordination Requirements Induce Antiferromagnetic Coupling between m-Phenylene Bridged o-Iminosemiquinonato Diradicals
• Authors of publication: Andrea Dei; Dante Gatteschi; Claudio Sangregorio; Lorenzo Sorace; Maria G. F. Vaz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1701 - 1706
• a: 40.491 ± 0.018 Å
• b: 15.375 ± 0.007 Å
• c: 32.26 ± 0.014 Å
• α: 90 ± 0.01°
• β: 92.01 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 20071 ± 15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No