Information card for entry 4060220

Structure parameters

• Formula: C23.8 H29.9 Br1.22 Fe0.61 N3.05 O0.61
• Calculated formula: C23.7966 H29.8983 Br1.22034 Fe0.610169 N3.05085 O0.610169
• SMILES: C12=[Fe]3(=C4N(c5cccc(N2C=CN1c1c(cccc1C(C)C)C(C)C)[n]35)C=CN4c1c(C(C)C)cccc1C(C)C)(Br)Br.C1CCCO1
• 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: 34.5914 ± 0.0006 Å
• b: 34.5914 ± 0.0006 Å
• c: 41.4059 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 42907.1 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.3149
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No