Information card for entry 4060219

Structure parameters

• Formula: C38.5 H49.5 Cl2 Fe N5.5 O
• Calculated formula: C38.5 H49.5 Cl2 Fe N5.5 O
• SMILES: C(c1cc(c(c(c1)C)N1C=2N(c3cccc4[n]3[Fe]352(=C2N(c6cccc([n]56)N5C=3N(C=C5)c3c(cc(cc3C)C(C)(C)C)C)C=CN2c2c(cc(cc2C)C(C)(C)C)C)c2c[n+](cn42)c2c(cc(cc2C)C(C)(C)C)C)C=C1)C)(C)(C)C.CN(C)C=O.CCOCC.[Cl-][Fe](Cl)(Cl)Cl
• Title of publication: N-Heterocyclic Pincer Dicarbene Complexes of Iron(II): C-2 and C-5 Metalated Carbenes on the Same Metal Center
• Authors of publication: Andreas A. Danopoulos; Nikolaos Tsoureas; Joseph A. Wright; Mark E. Light
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Pages of publication: 166 - 168
• a: 12.5062 ± 0.0005 Å
• b: 21.1 ± 0.0012 Å
• c: 28.3424 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7479 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2243
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No