Information card for entry 4085764

Structure parameters

• Formula: C27 H33 Mn N6 O3
• Calculated formula: C27 H33 Mn N6 O3
• SMILES: [Mn]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: 9.7037 ± 0.0012 Å
• b: 17.001 ± 0.002 Å
• c: 15.6962 ± 0.0013 Å
• α: 90°
• β: 100.35 ± 0.007°
• γ: 90°
• Cell volume: 2547.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1372
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No