Information card for entry 4317112

Structure parameters

• Formula: C45 H72 Br4 Fe2 N20 O
• Calculated formula: C45 H72 Br4 Fe2 N20 O
• Title of publication: Supramolecular Effects on Anion-Dependent Spin-State Switching Properties in Heteroleptic Iron(II) Complexes
• Authors of publication: Zhaoping Ni; Matthew P. Shores
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10727 - 10735
• a: 15.7706 ± 0.0007 Å
• b: 9.8001 ± 0.0004 Å
• c: 18.4582 ± 0.0008 Å
• α: 90°
• β: 105.885 ± 0.002°
• γ: 90°
• Cell volume: 2743.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No