Information card for entry 7122559

Structure parameters

• Formula: C86 H136 Fe2 K N6 O10
• Calculated formula: C86 H136 Fe2 K N6 O10
• Title of publication: Isolation and characterization of a high-spin mixed-valent iron dinitrogen complex.
• Authors of publication: McWilliams, Sean F.; Bunting, Philip C.; Kathiresan, Venkatesan; Mercado, Brandon Q.; Hoffman, Brian M.; Long, Jeffrey R.; Holland, Patrick L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 95
• Pages of publication: 13339 - 13342
• a: 13.1435 ± 0.0005 Å
• b: 13.7367 ± 0.0006 Å
• c: 14.6446 ± 0.0007 Å
• α: 66.914 ± 0.004°
• β: 88.232 ± 0.003°
• γ: 68.744 ± 0.004°
• Cell volume: 2247.7 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No