Information card for entry 7055914

Structure parameters

• Formula: C78 H57 Cl4 Fe2 N15 O22
• Calculated formula: C78 H57 Cl4 Fe2 N15 O22
• Title of publication: Isolation of a metal-to-ligand charge-transfer (MLCT) state of a tris 1,4-diimine complex of iron in the solid state: X-ray crystal structure and EPR
• Authors of publication: Shee, Nirmal K.; Drew, Michael G. B.; Datta, Dipankar
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 452
• a: 24.8882 ± 0.0011 Å
• b: 9.1632 ± 0.0004 Å
• c: 33.9677 ± 0.0012 Å
• α: 90°
• β: 101.789 ± 0.004°
• γ: 90°
• Cell volume: 7583.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.2166
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No