Information card for entry 4085766

Structure parameters

• Formula: C90 H96 Fe2 N6 Na2 O12
• Calculated formula: C91.3 H96 Fe2 N6 Na2 O12
• Title of publication: Iron and Manganese Complexes of 2-Carbonyl Pyrrolyls: Scorpionate Sandwich Anions and Extended Structures
• Authors of publication: Li, Lihong; Clarkson, Guy J.; Lees, Martin R.; Howson, Suzanne E.; Tan, Sze-yin; Turner, Scott S.; Scott, Peter
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2543
• a: 13.1187 ± 0.0001 Å
• b: 13.1187 ± 0.0001 Å
• c: 28.3181 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4220.62 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No