Information card for entry 4085767

Structure parameters

• Formula: C88 H100 Mn2 N12 Na2 O13
• Calculated formula: C88 H90 Mn2 N12 Na2 O13
• SMILES: c1[n]([Mn]([n]2cccc2C(=O)c2ccncc2)[n]2c(C(=O)c3ccncc3)ccc2)c(cc1)C(=O)c1ccncc1.[Mn]([n]1cccc1C(=O)c1ccncc1)([n]1cccc1C(=O)c1ccncc1)[n]1c(C(=O)c2ccncc2)ccc1.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na+].C1CCCO1.C1CCCO1.C1CCCO1
• 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: 12.4104 ± 0.0006 Å
• b: 13.308 ± 0.0006 Å
• c: 15.0872 ± 0.0006 Å
• α: 104.434 ± 0.003°
• β: 102.056 ± 0.004°
• γ: 111.251 ± 0.004°
• Cell volume: 2121.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No