Information card for entry 4085768

Structure parameters

• Formula: C33 H25.5 Mn N7.5 Na O3
• Calculated formula: C33 H25.5 Mn N7.5 Na O3
• SMILES: c1ccc(C(=O)c2ccncc2)n1[Mn](n1cccc1C(=O)c1ccncc1)n1cccc1C(=O)c1ccncc1.CC#N.N#CC.[Na+]
• 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: 10.306 ± 0.0004 Å
• b: 12.9626 ± 0.0004 Å
• c: 13.0826 ± 0.0006 Å
• α: 63.489 ± 0.004°
• β: 80.865 ± 0.004°
• γ: 80.113 ± 0.003°
• Cell volume: 1534.03 ± 0.12 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: 0.0433
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No