Information card for entry 7125164

Structure parameters

• Formula: C52 H58 Fe O
• Calculated formula: C52 H58 Fe O
• Title of publication: Cyclotrimerisation of isocyanates catalysed by low-coordinate Mn(ii) and Fe(ii) m-terphenyl complexes.
• Authors of publication: Sharpe, Helen R.; Geer, Ana M.; Williams, Huw E. L.; Blundell, Toby J.; Lewis, William; Blake, Alexander J.; Kays, Deborah L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 937 - 940
• a: 18.6528 ± 0.0002 Å
• b: 43.7692 ± 0.0005 Å
• c: 10.50646 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8577.66 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No