Information card for entry 4085765

Structure parameters

• Formula: C27 H33 Fe N6 O3
• Calculated formula: C27 H33 Fe N6 O3
• SMILES: [Fe]123(n4cccc4C(=[O]1)N1CCCC1)(n1cccc1C(=[O]2)N1CCCC1)n1cccc1C(=[O]3)N1CCCC1
• 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: 9.99697 ± 0.00015 Å
• b: 31.4459 ± 0.0004 Å
• c: 16.952 ± 0.0002 Å
• α: 90°
• β: 103.48 ± 0.0015°
• γ: 90°
• Cell volume: 5182.28 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No